Molecule SMILES: CC1C2C=CC1C2C=O
Rotational constants A, B, C (GHz): 2.84634, 1.43744, 1.203
Dipole moment mu (Debye): 2.3712
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1094.3515
Zero-point vibrational energy (Hartree): 0.159116
Internal energy at 0 K (Hartree): -385.863653
Internal energy at 298.15 K (Hartree): -385.855676
Enthalpy at 298.15 K (Hartree): -385.854732
Free energy at 298.15 K (Hartree): -385.896078
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1896.4376195121
Atomization energy at 298.15 K (kcal/mol): -1908.3195024271
Atomization enthalpy at 298.15 K (kcal/mol): -1918.988410445
Atomization free energy at 298.15 K (kcal/mol): -1767.5297006601