Molecule SMILES: O=C1CC2COC2C=C1
Rotational constants A, B, C (GHz): 3.50997, 1.36863, 1.06433
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1096.1999
Zero-point vibrational energy (Hartree): 0.137712
Internal energy at 0 K (Hartree): -421.835448
Internal energy at 298.15 K (Hartree): -421.828107
Enthalpy at 298.15 K (Hartree): -421.827163
Free energy at 298.15 K (Hartree): -421.867823
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1742.405495318
Atomization energy at 298.15 K (kcal/mol): -1752.9087409601
Atomization enthalpy at 298.15 K (kcal/mol): -1762.391656968
Atomization free energy at 298.15 K (kcal/mol): -1626.581139116