Molecule SMILES: CCC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.61297, 1.20493, 1.08144
Dipole moment mu (Debye): 0.2285
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1236.694
Zero-point vibrational energy (Hartree): 0.208476
Internal energy at 0 K (Hartree): -351.144073
Internal energy at 298.15 K (Hartree): -351.136077
Enthalpy at 298.15 K (Hartree): -351.135132
Free energy at 298.15 K (Hartree): -351.176412
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -2208.394306227
Atomization energy at 298.15 K (kcal/mol): -2223.8191049561
Atomization enthalpy at 298.15 K (kcal/mol): -2236.859369485
Atomization free energy at 298.15 K (kcal/mol): -2052.9465217291