Molecule SMILES: CC1C2C=CCC12C=O
Rotational constants A, B, C (GHz): 2.48171, 1.48957, 1.22067
Dipole moment mu (Debye): 3.0947
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1101.4472
Zero-point vibrational energy (Hartree): 0.159285
Internal energy at 0 K (Hartree): -385.907867
Internal energy at 298.15 K (Hartree): -385.899617
Enthalpy at 298.15 K (Hartree): -385.898673
Free energy at 298.15 K (Hartree): -385.940488
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1924.1823024381
Atomization energy at 298.15 K (kcal/mol): -1935.8928753961
Atomization enthalpy at 298.15 K (kcal/mol): -1946.561783414
Atomization free energy at 298.15 K (kcal/mol): -1795.3973753501