Molecule SMILES: COC1CC1(O)C1CC1
Rotational constants A, B, C (GHz): 3.02149, 1.08351, 0.97664
Dipole moment mu (Debye): 1.6702
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1323.1728
Zero-point vibrational energy (Hartree): 0.180541
Internal energy at 0 K (Hartree): -424.179406
Internal energy at 298.15 K (Hartree): -424.169807
Enthalpy at 298.15 K (Hartree): -424.168863
Free energy at 298.15 K (Hartree): -424.213919
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -1957.556996112
Atomization energy at 298.15 K (kcal/mol): -1970.1975374081
Atomization enthalpy at 298.15 K (kcal/mol): -1982.052437436
Atomization free energy at 298.15 K (kcal/mol): -1816.332330608