Molecule SMILES: O=CC12CC1(NC2)C=O
Rotational constants A, B, C (GHz): 2.27057, 1.55965, 1.1559
Dipole moment mu (Debye): 2.4601
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1075.1934
Zero-point vibrational energy (Hartree): 0.122842
Internal energy at 0 K (Hartree): -437.857119
Internal energy at 298.15 K (Hartree): -437.84877
Enthalpy at 298.15 K (Hartree): -437.847826
Free energy at 298.15 K (Hartree): -437.890408
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1607.4000715131
Atomization energy at 298.15 K (kcal/mol): -1616.3816078301
Atomization enthalpy at 298.15 K (kcal/mol): -1625.271527833
Atomization free energy at 298.15 K (kcal/mol): -1498.5266325041