Molecule SMILES: CC1C2CCC1(O)C2C
Rotational constants A, B, C (GHz): 2.04092, 1.6, 1.46313
Dipole moment mu (Debye): 1.2037
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1115.3729
Zero-point vibrational energy (Hartree): 0.206416
Internal energy at 0 K (Hartree): -388.290251
Internal energy at 298.15 K (Hartree): -388.281134
Enthalpy at 298.15 K (Hartree): -388.28019
Free energy at 298.15 K (Hartree): -388.323144
Heat capacity at 298.15 K (cal/mol K): 36.358
Atomization energy at 0 K (kcal/mol): -2163.4464640661
Atomization energy at 298.15 K (kcal/mol): -2178.1671976971
Atomization enthalpy at 298.15 K (kcal/mol): -2191.208089735
Atomization free energy at 298.15 K (kcal/mol): -2008.0902958821