Molecule SMILES: CC12C3C1C1C3C21C
Rotational constants A, B, C (GHz): 3.03976, 2.57086, 1.78155
Dipole moment mu (Debye): 0.3412
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 815.5081
Zero-point vibrational energy (Hartree): 0.152602
Internal energy at 0 K (Hartree): -310.568948
Internal energy at 298.15 K (Hartree): -310.561638
Enthalpy at 298.15 K (Hartree): -310.560694
Free energy at 298.15 K (Hartree): -310.599868
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1752.031483378
Atomization energy at 298.15 K (kcal/mol): -1763.4433620521
Atomization enthalpy at 298.15 K (kcal/mol): -1773.519901574
Atomization free energy at 298.15 K (kcal/mol): -1631.5623055581