Molecule SMILES: CC1(C)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.59323, 2.36657, 1.77499
Dipole moment mu (Debye): 1.9837
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 832.7487
Zero-point vibrational energy (Hartree): 0.140797
Internal energy at 0 K (Hartree): -363.841656
Internal energy at 298.15 K (Hartree): -363.833764
Enthalpy at 298.15 K (Hartree): -363.83282
Free energy at 298.15 K (Hartree): -363.87342
Heat capacity at 298.15 K (cal/mol K): 29.721
Atomization energy at 0 K (kcal/mol): -1637.878183643
Atomization energy at 298.15 K (kcal/mol): -1648.035044317
Atomization enthalpy at 298.15 K (kcal/mol): -1657.518587834
Atomization free energy at 298.15 K (kcal/mol): -1524.059973714