Molecule SMILES: C1CC2CCC12
Rotational constants A, B, C (GHz): 6.13317, 3.90634, 3.01538
Dipole moment mu (Debye): 0.1319
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 515.3423
Zero-point vibrational energy (Hartree): 0.144832
Internal energy at 0 K (Hartree): -234.470922
Internal energy at 298.15 K (Hartree): -234.465379
Enthalpy at 298.15 K (Hartree): -234.464435
Free energy at 298.15 K (Hartree): -234.500807
Heat capacity at 298.15 K (cal/mol K): 20.966
Atomization energy at 0 K (kcal/mol): -1498.21538804
Atomization energy at 298.15 K (kcal/mol): -1508.957714611
Atomization enthalpy at 298.15 K (kcal/mol): -1517.849517141
Atomization free energy at 298.15 K (kcal/mol): -1395.350975215