Molecule SMILES: CC1CC1C1(O)CCC1
Rotational constants A, B, C (GHz): 2.841, 1.15547, 1.11808
Dipole moment mu (Debye): 1.4689
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1271.2748
Zero-point vibrational energy (Hartree): 0.205204
Internal energy at 0 K (Hartree): -388.269309
Internal energy at 298.15 K (Hartree): -388.259823
Enthalpy at 298.15 K (Hartree): -388.258879
Free energy at 298.15 K (Hartree): -388.303283
Heat capacity at 298.15 K (cal/mol K): 37.082
Atomization energy at 0 K (kcal/mol): -2150.3051705881
Atomization energy at 298.15 K (kcal/mol): -2164.7943533981
Atomization enthalpy at 298.15 K (kcal/mol): -2177.835245436
Atomization free energy at 298.15 K (kcal/mol): -1995.6273396331