Molecule SMILES: O=C1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.27865, 2.11756, 1.97009
Dipole moment mu (Debye): 3.2898
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 769.042
Zero-point vibrational energy (Hartree): 0.132419
Internal energy at 0 K (Hartree): -383.734168
Internal energy at 298.15 K (Hartree): -383.727729
Enthalpy at 298.15 K (Hartree): -383.726785
Free energy at 298.15 K (Hartree): -383.764617
Heat capacity at 298.15 K (cal/mol K): 25.203
Atomization energy at 0 K (kcal/mol): -1582.6994347461
Atomization energy at 298.15 K (kcal/mol): -1592.8795132531
Atomization enthalpy at 298.15 K (kcal/mol): -1601.770060765
Atomization free energy at 298.15 K (kcal/mol): -1474.793614615