Molecule SMILES: COC1C2CCC12OC
Rotational constants A, B, C (GHz): 2.4962, 1.30168, 1.0355
Dipole moment mu (Debye): 0.765
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1263.6572
Zero-point vibrational energy (Hartree): 0.180742
Internal energy at 0 K (Hartree): -424.170633
Internal energy at 298.15 K (Hartree): -424.160981
Enthalpy at 298.15 K (Hartree): -424.160037
Free energy at 298.15 K (Hartree): -424.205358
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -1952.0518596551
Atomization energy at 298.15 K (kcal/mol): -1964.6591429741
Atomization enthalpy at 298.15 K (kcal/mol): -1976.514043002
Atomization free energy at 298.15 K (kcal/mol): -1810.960226059