Molecule SMILES: OC12C=CC3(O)C1NC23
Rotational constants A, B, C (GHz): 3.01267, 1.92677, 1.36012
Dipole moment mu (Debye): 2.2187
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 910.2297
Zero-point vibrational energy (Hartree): 0.124463
Internal energy at 0 K (Hartree): -437.798017
Internal energy at 298.15 K (Hartree): -437.791008
Enthalpy at 298.15 K (Hartree): -437.790064
Free energy at 298.15 K (Hartree): -437.828735
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1570.3130345951
Atomization energy at 298.15 K (kcal/mol): -1580.1354329721
Atomization enthalpy at 298.15 K (kcal/mol): -1589.025352975
Atomization free energy at 298.15 K (kcal/mol): -1459.826269947