Molecule SMILES: CC1C2CC(C)(C2)C1O
Rotational constants A, B, C (GHz): 2.44389, 1.67498, 1.25019
Dipole moment mu (Debye): 1.2021
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1119.6212
Zero-point vibrational energy (Hartree): 0.206434
Internal energy at 0 K (Hartree): -388.291104
Internal energy at 298.15 K (Hartree): -388.282145
Enthalpy at 298.15 K (Hartree): -388.281201
Free energy at 298.15 K (Hartree): -388.323813
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -2163.9817292431
Atomization energy at 298.15 K (kcal/mol): -2178.8016092961
Atomization enthalpy at 298.15 K (kcal/mol): -2191.842501334
Atomization free energy at 298.15 K (kcal/mol): -2008.510099403