Molecule SMILES: CC1C2(C)CC(C)C12C
Rotational constants A, B, C (GHz): 1.8832, 1.43252, 1.33196
Dipole moment mu (Debye): 0.2296
Isotropic polarizability alpha (Bohr^3): 93.75
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1247.6056
Zero-point vibrational energy (Hartree): 0.227232
Internal energy at 0 K (Hartree): -352.346647
Internal energy at 298.15 K (Hartree): -352.336121
Enthalpy at 298.15 K (Hartree): -352.335177
Free energy at 298.15 K (Hartree): -352.381003
Heat capacity at 298.15 K (cal/mol K): 40.294
Atomization energy at 0 K (kcal/mol): -2335.1686944791
Atomization energy at 298.15 K (kcal/mol): -2350.7830009261
Atomization enthalpy at 298.15 K (kcal/mol): -2365.009884974
Atomization free energy at 298.15 K (kcal/mol): -2167.6156338621