Molecule SMILES: O=C1C2COCC1C=C2
Rotational constants A, B, C (GHz): 2.32276, 1.88359, 1.80797
Dipole moment mu (Debye): 1.8769
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 890.0417
Zero-point vibrational energy (Hartree): 0.138499
Internal energy at 0 K (Hartree): -421.845326
Internal energy at 298.15 K (Hartree): -421.838527
Enthalpy at 298.15 K (Hartree): -421.837583
Free energy at 298.15 K (Hartree): -421.876289
Heat capacity at 298.15 K (cal/mol K): 27.464
Atomization energy at 0 K (kcal/mol): -1748.6040292201
Atomization energy at 298.15 K (kcal/mol): -1759.44738474
Atomization enthalpy at 298.15 K (kcal/mol): -1768.930300748
Atomization free energy at 298.15 K (kcal/mol): -1631.89363031