Molecule SMILES: CC1C2C1(C)CC2(C)O
Rotational constants A, B, C (GHz): 2.55571, 1.29572, 1.05356
Dipole moment mu (Debye): 1.13
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1280.3357
Zero-point vibrational energy (Hartree): 0.203344
Internal energy at 0 K (Hartree): -388.27495
Internal energy at 298.15 K (Hartree): -388.264924
Enthalpy at 298.15 K (Hartree): -388.263979
Free energy at 298.15 K (Hartree): -388.308767
Heat capacity at 298.15 K (cal/mol K): 39.074
Atomization energy at 0 K (kcal/mol): -2153.8449488571
Atomization energy at 298.15 K (kcal/mol): -2167.9952768071
Atomization enthalpy at 298.15 K (kcal/mol): -2181.035541336
Atomization free energy at 298.15 K (kcal/mol): -1999.0685989891