Molecule SMILES: CC1C2C=CCCC12O
Rotational constants A, B, C (GHz): 2.13998, 1.63664, 1.40177
Dipole moment mu (Debye): 1.4934
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1079.775
Zero-point vibrational energy (Hartree): 0.183408
Internal energy at 0 K (Hartree): -387.092945
Internal energy at 298.15 K (Hartree): -387.0843
Enthalpy at 298.15 K (Hartree): -387.083356
Free energy at 298.15 K (Hartree): -387.125543
Heat capacity at 298.15 K (cal/mol K): 34.391
Atomization energy at 0 K (kcal/mol): -2039.9777932261
Atomization energy at 298.15 K (kcal/mol): -2053.2176056171
Atomization enthalpy at 298.15 K (kcal/mol): -2065.072505645
Atomization free energy at 298.15 K (kcal/mol): -1897.8074716591