Molecule SMILES: CC1(CC1O)C1CCC1
Rotational constants A, B, C (GHz): 3.33301, 0.96361, 0.94394
Dipole moment mu (Debye): 1.2995
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1397.7446
Zero-point vibrational energy (Hartree): 0.205205
Internal energy at 0 K (Hartree): -388.263722
Internal energy at 298.15 K (Hartree): -388.254087
Enthalpy at 298.15 K (Hartree): -388.253143
Free energy at 298.15 K (Hartree): -388.298241
Heat capacity at 298.15 K (cal/mol K): 37.018
Atomization energy at 0 K (kcal/mol): -2146.799277805
Atomization energy at 298.15 K (kcal/mol): -2161.1949617741
Atomization enthalpy at 298.15 K (kcal/mol): -2174.235853812
Atomization free energy at 298.15 K (kcal/mol): -1992.4634392551