Molecule SMILES: CC12CCC3C(CC13)C2
Rotational constants A, B, C (GHz): 2.32387, 2.08525, 1.52843
Dipole moment mu (Debye): 0.1233
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3583
Electronic spatial extent r2 (Bohr^2): 1001.4449
Zero-point vibrational energy (Hartree): 0.209829
Internal energy at 0 K (Hartree): -351.168619
Internal energy at 298.15 K (Hartree): -351.161375
Enthalpy at 298.15 K (Hartree): -351.160431
Free energy at 298.15 K (Hartree): -351.19955
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -2223.797142141
Atomization energy at 298.15 K (kcal/mol): -2239.6938276381
Atomization enthalpy at 298.15 K (kcal/mol): -2252.734719676
Atomization free energy at 298.15 K (kcal/mol): -2067.465824971