Molecule SMILES: [NH3+]CCC1=NON=C1[O-]
Rotational constants A, B, C (GHz): 3.13839, 1.30575, 0.96459
Dipole moment mu (Debye): 7.604
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1168.5579
Zero-point vibrational energy (Hartree): 0.125941
Internal energy at 0 K (Hartree): -471.168547
Internal energy at 298.15 K (Hartree): -471.160804
Enthalpy at 298.15 K (Hartree): -471.15986
Free energy at 298.15 K (Hartree): -471.201178
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1505.272981763
Atomization energy at 298.15 K (kcal/mol): -1514.633533516
Atomization enthalpy at 298.15 K (kcal/mol): -1523.5234535191
Atomization free energy at 298.15 K (kcal/mol): -1395.3704279941