Molecule SMILES: CC1C2CC3CC1CC23
Rotational constants A, B, C (GHz): 2.4067, 1.92672, 1.65117
Dipole moment mu (Debye): 0.1652
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 987.1535
Zero-point vibrational energy (Hartree): 0.210584
Internal energy at 0 K (Hartree): -351.174795
Internal energy at 298.15 K (Hartree): -351.167758
Enthalpy at 298.15 K (Hartree): -351.166814
Free energy at 298.15 K (Hartree): -351.205597
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -2227.6726377251
Atomization energy at 298.15 K (kcal/mol): -2243.6992175851
Atomization enthalpy at 298.15 K (kcal/mol): -2256.740109623
Atomization free energy at 298.15 K (kcal/mol): -2071.2603718941