Molecule SMILES: COC1C2C(C)C1C2O
Rotational constants A, B, C (GHz): 2.17599, 1.49465, 1.02531
Dipole moment mu (Debye): 1.9706
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1237.9669
Zero-point vibrational energy (Hartree): 0.181498
Internal energy at 0 K (Hartree): -424.157093
Internal energy at 298.15 K (Hartree): -424.147812
Enthalpy at 298.15 K (Hartree): -424.146867
Free energy at 298.15 K (Hartree): -424.190899
Heat capacity at 298.15 K (cal/mol K): 35.168
Atomization energy at 0 K (kcal/mol): -1943.555387795
Atomization energy at 298.15 K (kcal/mol): -1956.395476953
Atomization enthalpy at 298.15 K (kcal/mol): -1968.249749472
Atomization free energy at 298.15 K (kcal/mol): -1801.887073428