Molecule SMILES: CC12CC(=O)C1N=CO2
Rotational constants A, B, C (GHz): 2.58709, 1.75523, 1.30362
Dipole moment mu (Debye): 3.5343
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 981.6426
Zero-point vibrational energy (Hartree): 0.123839
Internal energy at 0 K (Hartree): -437.909185
Internal energy at 298.15 K (Hartree): -437.901594
Enthalpy at 298.15 K (Hartree): -437.900649
Free energy at 298.15 K (Hartree): -437.941364
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1640.0719551071
Atomization energy at 298.15 K (kcal/mol): -1649.529143246
Atomization enthalpy at 298.15 K (kcal/mol): -1658.41843574
Atomization free energy at 298.15 K (kcal/mol): -1530.5019811081