Molecule SMILES: CC1(O)CC2CC1CO2
Rotational constants A, B, C (GHz): 2.69957, 1.60481, 1.46132
Dipole moment mu (Debye): 1.4059
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1014.7916
Zero-point vibrational energy (Hartree): 0.184147
Internal energy at 0 K (Hartree): -424.240925
Internal energy at 298.15 K (Hartree): -424.233
Enthalpy at 298.15 K (Hartree): -424.232055
Free energy at 298.15 K (Hartree): -424.272714
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1996.1607222831
Atomization energy at 298.15 K (kcal/mol): -2009.8517136451
Atomization enthalpy at 298.15 K (kcal/mol): -2021.705986164
Atomization free energy at 298.15 K (kcal/mol): -1853.226722263