Molecule SMILES: CCC1=NCCC(=O)O1
Rotational constants A, B, C (GHz): 2.73684, 1.30243, 0.94954
Dipole moment mu (Debye): 1.996
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1253.5606
Zero-point vibrational energy (Hartree): 0.147892
Internal energy at 0 K (Hartree): -439.148477
Internal energy at 298.15 K (Hartree): -439.139861
Enthalpy at 298.15 K (Hartree): -439.138917
Free energy at 298.15 K (Hartree): -439.182401
Heat capacity at 298.15 K (cal/mol K): 31.422
Atomization energy at 0 K (kcal/mol): -1789.8872188211
Atomization energy at 298.15 K (kcal/mol): -1800.4783157231
Atomization enthalpy at 298.15 K (kcal/mol): -1810.554227736
Atomization free energy at 298.15 K (kcal/mol): -1668.0412862551