Molecule SMILES: O=CC1=CC2C3OC2C13
Rotational constants A, B, C (GHz): 4.39828, 1.24349, 1.08091
Dipole moment mu (Debye): 3.2379
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1071.8166
Zero-point vibrational energy (Hartree): 0.112608
Internal energy at 0 K (Hartree): -420.558076
Internal energy at 298.15 K (Hartree): -420.551422
Enthalpy at 298.15 K (Hartree): -420.550478
Free energy at 298.15 K (Hartree): -420.589368
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1568.6946888841
Atomization energy at 298.15 K (kcal/mol): -1577.851927721
Atomization enthalpy at 298.15 K (kcal/mol): -1586.148851719
Atomization free energy at 298.15 K (kcal/mol): -1465.561702207