Molecule SMILES: CC1CC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.26164, 1.77305, 1.52489
Dipole moment mu (Debye): 0.263
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1046.5481
Zero-point vibrational energy (Hartree): 0.209986
Internal energy at 0 K (Hartree): -351.188731
Internal energy at 298.15 K (Hartree): -351.18106
Enthalpy at 298.15 K (Hartree): -351.180116
Free energy at 298.15 K (Hartree): -351.220408
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -2236.4176031491
Atomization energy at 298.15 K (kcal/mol): -2252.0463423031
Atomization enthalpy at 298.15 K (kcal/mol): -2265.087234341
Atomization free energy at 298.15 K (kcal/mol): -2080.5544076931