Molecule SMILES: NC1C=CCCOC1=O
Rotational constants A, B, C (GHz): 2.28054, 1.70117, 1.22404
Dipole moment mu (Debye): 3.956
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1062.4988
Zero-point vibrational energy (Hartree): 0.149157
Internal energy at 0 K (Hartree): -439.099071
Internal energy at 298.15 K (Hartree): -439.090544
Enthalpy at 298.15 K (Hartree): -439.0896
Free energy at 298.15 K (Hartree): -439.132816
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1758.884509167
Atomization energy at 298.15 K (kcal/mol): -1769.5314543701
Atomization enthalpy at 298.15 K (kcal/mol): -1779.607366383
Atomization free energy at 298.15 K (kcal/mol): -1636.92625249