Molecule SMILES: O=C1C2COC1C1CC21
Rotational constants A, B, C (GHz): 2.39437, 2.10602, 1.67892
Dipole moment mu (Debye): 2.7768
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 879.4372
Zero-point vibrational energy (Hartree): 0.138584
Internal energy at 0 K (Hartree): -421.820584
Internal energy at 298.15 K (Hartree): -421.81402
Enthalpy at 298.15 K (Hartree): -421.813076
Free energy at 298.15 K (Hartree): -421.851294
Heat capacity at 298.15 K (cal/mol K): 26.96
Atomization energy at 0 K (kcal/mol): -1733.0782015421
Atomization energy at 298.15 K (kcal/mol): -1744.069021677
Atomization enthalpy at 298.15 K (kcal/mol): -1753.551937685
Atomization free energy at 298.15 K (kcal/mol): -1616.209042855