Molecule SMILES: CC1C(C)C23CC(C2)C13
Rotational constants A, B, C (GHz): 2.62701, 1.53635, 1.27464
Dipole moment mu (Debye): 0.4406
Isotropic polarizability alpha (Bohr^3): 91.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1131.5703
Zero-point vibrational energy (Hartree): 0.206325
Internal energy at 0 K (Hartree): -351.041396
Internal energy at 298.15 K (Hartree): -351.032964
Enthalpy at 298.15 K (Hartree): -351.03202
Free energy at 298.15 K (Hartree): -351.073749
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -2143.9635646341
Atomization energy at 298.15 K (kcal/mol): -2159.1147694391
Atomization enthalpy at 298.15 K (kcal/mol): -2172.155661477
Atomization free energy at 298.15 K (kcal/mol): -1988.5245652621