Molecule SMILES: CC1CCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.71238, 1.5066, 1.19625
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1150.7976
Zero-point vibrational energy (Hartree): 0.208222
Internal energy at 0 K (Hartree): -388.291034
Internal energy at 298.15 K (Hartree): -388.282951
Enthalpy at 298.15 K (Hartree): -388.282007
Free energy at 298.15 K (Hartree): -388.323007
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -2163.9378036131
Atomization energy at 298.15 K (kcal/mol): -2179.3073815501
Atomization enthalpy at 298.15 K (kcal/mol): -2192.348273588
Atomization free energy at 298.15 K (kcal/mol): -2008.0043271491