Molecule SMILES: COC1CCC1O
Rotational constants A, B, C (GHz): 3.96982, 2.2858, 1.66922
Dipole moment mu (Debye): 2.4748
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 788.2389
Zero-point vibrational energy (Hartree): 0.147951
Internal energy at 0 K (Hartree): -346.829695
Internal energy at 298.15 K (Hartree): -346.822193
Enthalpy at 298.15 K (Hartree): -346.821249
Free energy at 298.15 K (Hartree): -346.861198
Heat capacity at 298.15 K (cal/mol K): 27.509
Atomization energy at 0 K (kcal/mol): -1546.1489180231
Atomization energy at 298.15 K (kcal/mol): -1556.549879698
Atomization enthalpy at 298.15 K (kcal/mol): -1566.034050724
Atomization free energy at 298.15 K (kcal/mol): -1434.660649011