Molecule SMILES: O=C1C2OC2C2CC1C2
Rotational constants A, B, C (GHz): 2.46187, 2.09048, 1.46409
Dipole moment mu (Debye): 3.4475
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 914.3959
Zero-point vibrational energy (Hartree): 0.138405
Internal energy at 0 K (Hartree): -421.815636
Internal energy at 298.15 K (Hartree): -421.809055
Enthalpy at 298.15 K (Hartree): -421.808111
Free energy at 298.15 K (Hartree): -421.846468
Heat capacity at 298.15 K (cal/mol K): 26.971
Atomization energy at 0 K (kcal/mol): -1729.97328701
Atomization energy at 298.15 K (kcal/mol): -1740.953439492
Atomization enthalpy at 298.15 K (kcal/mol): -1750.4363555
Atomization free energy at 298.15 K (kcal/mol): -1613.180684421