Molecule SMILES: CC1CC2(C)C(C=O)N12
Rotational constants A, B, C (GHz): 1.93791, 1.62359, 1.04973
Dipole moment mu (Debye): 3.5492
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1214.0109
Zero-point vibrational energy (Hartree): 0.16906
Internal energy at 0 K (Hartree): -403.115905
Internal energy at 298.15 K (Hartree): -403.106628
Enthalpy at 298.15 K (Hartree): -403.105684
Free energy at 298.15 K (Hartree): -403.149797
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -1905.7812285221
Atomization energy at 298.15 K (kcal/mol): -1917.7352749721
Atomization enthalpy at 298.15 K (kcal/mol): -1928.997178995
Atomization free energy at 298.15 K (kcal/mol): -1770.8002775681