Molecule SMILES: O=C1C2CC1COC2
Rotational constants A, B, C (GHz): 3.35269, 2.0909, 1.97391
Dipole moment mu (Debye): 2.0687
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 764.4206
Zero-point vibrational energy (Hartree): 0.132719
Internal energy at 0 K (Hartree): -383.741301
Internal energy at 298.15 K (Hartree): -383.734968
Enthalpy at 298.15 K (Hartree): -383.734024
Free energy at 298.15 K (Hartree): -383.771648
Heat capacity at 298.15 K (cal/mol K): 24.845
Atomization energy at 0 K (kcal/mol): -1587.1754564431
Atomization energy at 298.15 K (kcal/mol): -1597.422050904
Atomization enthalpy at 298.15 K (kcal/mol): -1606.312598416
Atomization free energy at 298.15 K (kcal/mol): -1479.2056303941