Molecule SMILES: NC1=[NH+]CC(N1)C([O-])=O
Rotational constants A, B, C (GHz): 3.28506, 1.23597, 0.99592
Dipole moment mu (Debye): 6.0611
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1157.1143
Zero-point vibrational energy (Hartree): 0.127034
Internal energy at 0 K (Hartree): -471.264222
Internal energy at 298.15 K (Hartree): -471.256189
Enthalpy at 298.15 K (Hartree): -471.255245
Free energy at 298.15 K (Hartree): -471.297313
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1565.309905338
Atomization energy at 298.15 K (kcal/mol): -1574.488479481
Atomization enthalpy at 298.15 K (kcal/mol): -1583.378399484
Atomization free energy at 298.15 K (kcal/mol): -1455.696005709