Molecule SMILES: COC1(CO)C2CCC12
Rotational constants A, B, C (GHz): 2.49984, 1.41519, 1.13018
Dipole moment mu (Debye): 2.1043
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1176.3428
Zero-point vibrational energy (Hartree): 0.181828
Internal energy at 0 K (Hartree): -424.177779
Internal energy at 298.15 K (Hartree): -424.168469
Enthalpy at 298.15 K (Hartree): -424.167525
Free energy at 298.15 K (Hartree): -424.211772
Heat capacity at 298.15 K (cal/mol K): 34.949
Atomization energy at 0 K (kcal/mol): -1956.536038969
Atomization energy at 298.15 K (kcal/mol): -1969.357930366
Atomization enthalpy at 298.15 K (kcal/mol): -1981.212830394
Atomization free energy at 298.15 K (kcal/mol): -1814.9850687851