Molecule SMILES: O=C1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 4.0281, 2.37801, 1.9625
Dipole moment mu (Debye): 3.2581
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 700.637
Zero-point vibrational energy (Hartree): 0.108901
Internal energy at 0 K (Hartree): -345.392266
Internal energy at 298.15 K (Hartree): -345.386685
Enthalpy at 298.15 K (Hartree): -345.385741
Free energy at 298.15 K (Hartree): -345.421724
Heat capacity at 298.15 K (cal/mol K): 22.929
Atomization energy at 0 K (kcal/mol): -1505.171325305
Atomization energy at 298.15 K (kcal/mol): -1514.1133285551
Atomization enthalpy at 298.15 K (kcal/mol): -1521.817884057
Atomization free energy at 298.15 K (kcal/mol): -1410.270629199