Molecule SMILES: O=C1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.85368, 1.97018, 1.50526
Dipole moment mu (Debye): 3.7523
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 843.0461
Zero-point vibrational energy (Hartree): 0.132559
Internal energy at 0 K (Hartree): -346.630088
Internal energy at 298.15 K (Hartree): -346.623576
Enthalpy at 298.15 K (Hartree): -346.622632
Free energy at 298.15 K (Hartree): -346.660756
Heat capacity at 298.15 K (cal/mol K): 25.709
Atomization energy at 0 K (kcal/mol): -1654.064150789
Atomization energy at 298.15 K (kcal/mol): -1664.1990486481
Atomization enthalpy at 298.15 K (kcal/mol): -1673.08959616
Atomization free energy at 298.15 K (kcal/mol): -1546.5517788011