Molecule SMILES: O=CC1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.50602, 1.5707, 1.02396
Dipole moment mu (Debye): 3.6859
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1102.3776
Zero-point vibrational energy (Hartree): 0.111905
Internal energy at 0 K (Hartree): -457.806551
Internal energy at 298.15 K (Hartree): -457.798523
Enthalpy at 298.15 K (Hartree): -457.797579
Free energy at 298.15 K (Hartree): -457.840466
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1587.9391348961
Atomization energy at 298.15 K (kcal/mol): -1596.2335488581
Atomization enthalpy at 298.15 K (kcal/mol): -1604.530472856
Atomization free energy at 298.15 K (kcal/mol): -1486.1960806541