Molecule SMILES: CC1(O)CC2CC12
Rotational constants A, B, C (GHz): 4.38768, 2.46016, 2.2053
Dipole moment mu (Debye): 1.1329
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 689.526
Zero-point vibrational energy (Hartree): 0.1478
Internal energy at 0 K (Hartree): -309.689595
Internal energy at 298.15 K (Hartree): -309.682688
Enthalpy at 298.15 K (Hartree): -309.681743
Free energy at 298.15 K (Hartree): -309.719705
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1594.910759886
Atomization energy at 298.15 K (kcal/mol): -1605.685716925
Atomization enthalpy at 298.15 K (kcal/mol): -1615.169260442
Atomization free energy at 298.15 K (kcal/mol): -1482.804394509