Molecule SMILES: CC1=CCC2CC12C
Rotational constants A, B, C (GHz): 2.6294, 2.37862, 1.53079
Dipole moment mu (Debye): 0.2977
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 921.7273
Zero-point vibrational energy (Hartree): 0.177417
Internal energy at 0 K (Hartree): -311.882836
Internal energy at 298.15 K (Hartree): -311.87491
Enthalpy at 298.15 K (Hartree): -311.873966
Free energy at 298.15 K (Hartree): -311.914372
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1948.656408456
Atomization energy at 298.15 K (kcal/mol): -1961.4588470741
Atomization enthalpy at 298.15 K (kcal/mol): -1972.721378606
Atomization free energy at 298.15 K (kcal/mol): -1815.2028144081