Molecule SMILES: CC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.96168, 1.71451, 1.33732
Dipole moment mu (Debye): 0.3252
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 980.7213
Zero-point vibrational energy (Hartree): 0.179169
Internal energy at 0 K (Hartree): -311.875446
Internal energy at 298.15 K (Hartree): -311.868065
Enthalpy at 298.15 K (Hartree): -311.867121
Free energy at 298.15 K (Hartree): -311.906761
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1944.019116946
Atomization energy at 298.15 K (kcal/mol): -1957.1635479691
Atomization enthalpy at 298.15 K (kcal/mol): -1968.426079501
Atomization free energy at 298.15 K (kcal/mol): -1810.4268434091