Molecule SMILES: CCC1CC(O)C1CC
Rotational constants A, B, C (GHz): 2.44168, 1.04457, 0.80872
Dipole moment mu (Debye): 1.4114
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1547.9488
Zero-point vibrational energy (Hartree): 0.227893
Internal energy at 0 K (Hartree): -389.4888
Internal energy at 298.15 K (Hartree): -389.478078
Enthalpy at 298.15 K (Hartree): -389.477134
Free energy at 298.15 K (Hartree): -389.524432
Heat capacity at 298.15 K (cal/mol K): 39.997
Atomization energy at 0 K (kcal/mol): -2287.6951285931
Atomization energy at 298.15 K (kcal/mol): -2303.1858157671
Atomization enthalpy at 298.15 K (kcal/mol): -2317.412699815
Atomization free energy at 298.15 K (kcal/mol): -2120.686745788