Molecule SMILES: O=C1C2OC3C=CC1C23
Rotational constants A, B, C (GHz): 2.9321, 1.97871, 1.53326
Dipole moment mu (Debye): 3.3497
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 861.2336
Zero-point vibrational energy (Hartree): 0.114258
Internal energy at 0 K (Hartree): -420.60646
Internal energy at 298.15 K (Hartree): -420.600175
Enthalpy at 298.15 K (Hartree): -420.599231
Free energy at 298.15 K (Hartree): -420.637153
Heat capacity at 298.15 K (cal/mol K): 25.202
Atomization energy at 0 K (kcal/mol): -1599.0560843401
Atomization energy at 298.15 K (kcal/mol): -1608.444873998
Atomization enthalpy at 298.15 K (kcal/mol): -1616.741797996
Atomization free energy at 298.15 K (kcal/mol): -1495.547219772