Molecule SMILES: O=CC1C=CCCC=C1
Rotational constants A, B, C (GHz): 2.81544, 1.23839, 0.99954
Dipole moment mu (Debye): 3.0427
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1228.808
Zero-point vibrational energy (Hartree): 0.160078
Internal energy at 0 K (Hartree): -385.904295
Internal energy at 298.15 K (Hartree): -385.895797
Enthalpy at 298.15 K (Hartree): -385.894853
Free energy at 298.15 K (Hartree): -385.938354
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1921.94084029
Atomization energy at 298.15 K (kcal/mol): -1933.495791016
Atomization enthalpy at 298.15 K (kcal/mol): -1944.164699034
Atomization free energy at 298.15 K (kcal/mol): -1794.0582711441