Molecule SMILES: CCC12CCC1=CCC2
Rotational constants A, B, C (GHz): 2.28086, 1.5991, 1.15092
Dipole moment mu (Debye): 0.3665
Isotropic polarizability alpha (Bohr^3): 91.82
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1190.79
Zero-point vibrational energy (Hartree): 0.206963
Internal energy at 0 K (Hartree): -351.14795
Internal energy at 298.15 K (Hartree): -351.139239
Enthalpy at 298.15 K (Hartree): -351.138294
Free energy at 298.15 K (Hartree): -351.180899
Heat capacity at 298.15 K (cal/mol K): 34.693
Atomization energy at 0 K (kcal/mol): -2210.82715862
Atomization energy at 298.15 K (kcal/mol): -2225.8032884141
Atomization enthalpy at 298.15 K (kcal/mol): -2238.843552943
Atomization free energy at 298.15 K (kcal/mol): -2055.7621546121