Molecule SMILES: CCC1CC2CC12C
Rotational constants A, B, C (GHz): 3.3539, 1.4745, 1.25549
Dipole moment mu (Debye): 0.3045
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1104.107
Zero-point vibrational energy (Hartree): 0.200121
Internal energy at 0 K (Hartree): -313.053908
Internal energy at 298.15 K (Hartree): -313.04521
Enthalpy at 298.15 K (Hartree): -313.044265
Free energy at 298.15 K (Hartree): -313.086729
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -2055.66300819
Atomization energy at 298.15 K (kcal/mol): -2069.7581153481
Atomization enthalpy at 298.15 K (kcal/mol): -2082.206011381
Atomization free energy at 298.15 K (kcal/mol): -1909.644801435