Molecule SMILES: COC1C2C3C1OC23C
Rotational constants A, B, C (GHz): 4.79499, 1.0984, 1.02215
Dipole moment mu (Debye): 0.6527
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1230.6957
Zero-point vibrational energy (Hartree): 0.157682
Internal energy at 0 K (Hartree): -422.947086
Internal energy at 298.15 K (Hartree): -422.938647
Enthalpy at 298.15 K (Hartree): -422.937703
Free energy at 298.15 K (Hartree): -422.980037
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1812.1167251461
Atomization energy at 298.15 K (kcal/mol): -1823.708071394
Atomization enthalpy at 298.15 K (kcal/mol): -1834.376979412
Atomization free energy at 298.15 K (kcal/mol): -1683.282852356