Molecule SMILES: CC1C2CC3C2CC13C
Rotational constants A, B, C (GHz): 2.16287, 2.04884, 1.49195
Dipole moment mu (Debye): 0.0723
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3542
Electronic spatial extent r2 (Bohr^2): 1033.0348
Zero-point vibrational energy (Hartree): 0.207851
Internal energy at 0 K (Hartree): -351.133244
Internal energy at 298.15 K (Hartree): -351.125356
Enthalpy at 298.15 K (Hartree): -351.124412
Free energy at 298.15 K (Hartree): -351.164806
Heat capacity at 298.15 K (cal/mol K): 33.287
Atomization energy at 0 K (kcal/mol): -2201.599011266
Atomization energy at 298.15 K (kcal/mol): -2217.0915809671
Atomization enthalpy at 298.15 K (kcal/mol): -2230.132473005
Atomization free energy at 298.15 K (kcal/mol): -2045.6636522751