Molecule SMILES: COC1C2OC2CC1C
Rotational constants A, B, C (GHz): 2.50406, 1.47738, 1.1545
Dipole moment mu (Debye): 2.4171
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1161.8774
Zero-point vibrational energy (Hartree): 0.182374
Internal energy at 0 K (Hartree): -424.209326
Internal energy at 298.15 K (Hartree): -424.200404
Enthalpy at 298.15 K (Hartree): -424.199459
Free energy at 298.15 K (Hartree): -424.242949
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1976.332065392
Atomization energy at 298.15 K (kcal/mol): -1989.397430281
Atomization enthalpy at 298.15 K (kcal/mol): -2001.2517028
Atomization free energy at 298.15 K (kcal/mol): -1834.548916878