Molecule SMILES: CCC1=CCC2CC12C
Rotational constants A, B, C (GHz): 2.47961, 1.41239, 1.07532
Dipole moment mu (Debye): 0.2497
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1251.5535
Zero-point vibrational energy (Hartree): 0.206035
Internal energy at 0 K (Hartree): -351.168615
Internal energy at 298.15 K (Hartree): -351.159375
Enthalpy at 298.15 K (Hartree): -351.158431
Free energy at 298.15 K (Hartree): -351.202262
Heat capacity at 298.15 K (cal/mol K): 36.067
Atomization energy at 0 K (kcal/mol): -2223.794632105
Atomization energy at 298.15 K (kcal/mol): -2238.4388096381
Atomization enthalpy at 298.15 K (kcal/mol): -2251.479701676
Atomization free energy at 298.15 K (kcal/mol): -2069.1676293791