Molecule SMILES: CC1(CC=O)CC2CC12
Rotational constants A, B, C (GHz): 3.85536, 0.98038, 0.92498
Dipole moment mu (Debye): 2.8699
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1335.0859
Zero-point vibrational energy (Hartree): 0.180867
Internal energy at 0 K (Hartree): -387.072178
Internal energy at 298.15 K (Hartree): -387.063062
Enthalpy at 298.15 K (Hartree): -387.062117
Free energy at 298.15 K (Hartree): -387.10626
Heat capacity at 298.15 K (cal/mol K): 34.573
Atomization energy at 0 K (kcal/mol): -2026.9463138231
Atomization energy at 298.15 K (kcal/mol): -2039.8905694751
Atomization enthalpy at 298.15 K (kcal/mol): -2051.744841994
Atomization free energy at 298.15 K (kcal/mol): -1885.7072156121