Molecule SMILES: O=C1CC2COC2C1=O
Rotational constants A, B, C (GHz): 2.66877, 1.68748, 1.23347
Dipole moment mu (Debye): 5.1906
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.097
HOMO-LUMO gap (Hartree): 0.1362
Electronic spatial extent r2 (Bohr^2): 991.265
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -457.766492
Internal energy at 298.15 K (Hartree): -457.759109
Enthalpy at 298.15 K (Hartree): -457.758164
Free energy at 298.15 K (Hartree): -457.799115
Heat capacity at 298.15 K (cal/mol K): 27.17
Atomization energy at 0 K (kcal/mol): -1562.8017518651
Atomization energy at 298.15 K (kcal/mol): -1571.5009091321
Atomization enthalpy at 298.15 K (kcal/mol): -1579.7972056211
Atomization free energy at 298.15 K (kcal/mol): -1460.247955995