Molecule SMILES: CC1(C)CC2CC1C=C2
Rotational constants A, B, C (GHz): 2.65426, 1.65523, 1.48278
Dipole moment mu (Debye): 0.1516
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1044.6448
Zero-point vibrational energy (Hartree): 0.208108
Internal energy at 0 K (Hartree): -351.172726
Internal energy at 298.15 K (Hartree): -351.164742
Enthalpy at 298.15 K (Hartree): -351.163798
Free energy at 298.15 K (Hartree): -351.204282
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -2226.3743216041
Atomization energy at 298.15 K (kcal/mol): -2241.8066504411
Atomization enthalpy at 298.15 K (kcal/mol): -2254.847542479
Atomization free energy at 298.15 K (kcal/mol): -2070.435197559