Molecule SMILES: CC1CCC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.24953, 1.82573, 1.2512
Dipole moment mu (Debye): 1.3141
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1104.079
Zero-point vibrational energy (Hartree): 0.207747
Internal energy at 0 K (Hartree): -388.300524
Internal energy at 298.15 K (Hartree): -388.292119
Enthalpy at 298.15 K (Hartree): -388.291175
Free energy at 298.15 K (Hartree): -388.33268
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -2169.8928640231
Atomization energy at 298.15 K (kcal/mol): -2185.0603840621
Atomization enthalpy at 298.15 K (kcal/mol): -2198.1012761
Atomization free energy at 298.15 K (kcal/mol): -2014.0742217061