Molecule SMILES: CC12CC(OC=N1)C2=O
Rotational constants A, B, C (GHz): 2.45446, 1.91941, 1.51658
Dipole moment mu (Debye): 2.6046
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 922.6928
Zero-point vibrational energy (Hartree): 0.124614
Internal energy at 0 K (Hartree): -437.890481
Internal energy at 298.15 K (Hartree): -437.88303
Enthalpy at 298.15 K (Hartree): -437.882086
Free energy at 298.15 K (Hartree): -437.922115
Heat capacity at 298.15 K (cal/mol K): 28.777
Atomization energy at 0 K (kcal/mol): -1628.3350267711
Atomization energy at 298.15 K (kcal/mol): -1637.88006617
Atomization enthalpy at 298.15 K (kcal/mol): -1646.7699861731
Atomization free energy at 298.15 K (kcal/mol): -1518.4230603671