Molecule SMILES: O=C1C2OC1C1CC2C1
Rotational constants A, B, C (GHz): 3.12413, 1.79129, 1.6389
Dipole moment mu (Debye): 2.7957
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 877.8798
Zero-point vibrational energy (Hartree): 0.138672
Internal energy at 0 K (Hartree): -421.783851
Internal energy at 298.15 K (Hartree): -421.777664
Enthalpy at 298.15 K (Hartree): -421.77672
Free energy at 298.15 K (Hartree): -421.814166
Heat capacity at 298.15 K (cal/mol K): 26.24
Atomization energy at 0 K (kcal/mol): -1710.0279134451
Atomization energy at 298.15 K (kcal/mol): -1721.2553044731
Atomization enthalpy at 298.15 K (kcal/mol): -1730.738220481
Atomization free energy at 298.15 K (kcal/mol): -1592.910888703