Molecule SMILES: CC1CC(=O)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.45134, 1.60107, 1.20388
Dipole moment mu (Debye): 2.0183
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1097.7755
Zero-point vibrational energy (Hartree): 0.158264
Internal energy at 0 K (Hartree): -423.045555
Internal energy at 298.15 K (Hartree): -423.03707
Enthalpy at 298.15 K (Hartree): -423.036126
Free energy at 298.15 K (Hartree): -423.078766
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1873.906908867
Atomization energy at 298.15 K (kcal/mol): -1885.4693897011
Atomization enthalpy at 298.15 K (kcal/mol): -1896.1382977191
Atomization free energy at 298.15 K (kcal/mol): -1745.236188417