Molecule SMILES: CC1CC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.6489, 1.39972, 1.01639
Dipole moment mu (Debye): 0.1923
Isotropic polarizability alpha (Bohr^3): 91.01
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1258.3999
Zero-point vibrational energy (Hartree): 0.208095
Internal energy at 0 K (Hartree): -351.158407
Internal energy at 298.15 K (Hartree): -351.149943
Enthalpy at 298.15 K (Hartree): -351.148999
Free energy at 298.15 K (Hartree): -351.191078
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -2217.3890202331
Atomization energy at 298.15 K (kcal/mol): -2232.5201447501
Atomization enthalpy at 298.15 K (kcal/mol): -2245.561036788
Atomization free energy at 298.15 K (kcal/mol): -2062.1495687231