Molecule SMILES: COC1COC1C1CC1
Rotational constants A, B, C (GHz): 2.67662, 1.15817, 0.88013
Dipole moment mu (Debye): 2.0874
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1381.6742
Zero-point vibrational energy (Hartree): 0.18154
Internal energy at 0 K (Hartree): -424.177738
Internal energy at 298.15 K (Hartree): -424.168326
Enthalpy at 298.15 K (Hartree): -424.167382
Free energy at 298.15 K (Hartree): -424.213023
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1956.5103111
Atomization energy at 298.15 K (kcal/mol): -1969.268196579
Atomization enthalpy at 298.15 K (kcal/mol): -1981.123096607
Atomization free energy at 298.15 K (kcal/mol): -1815.7700825441