Molecule SMILES: CC1C2(C)CCC12C
Rotational constants A, B, C (GHz): 2.12153, 2.04794, 1.79126
Dipole moment mu (Debye): 0.2303
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 977.3663
Zero-point vibrational energy (Hartree): 0.199373
Internal energy at 0 K (Hartree): -313.059015
Internal energy at 298.15 K (Hartree): -313.050025
Enthalpy at 298.15 K (Hartree): -313.049081
Free energy at 298.15 K (Hartree): -313.091589
Heat capacity at 298.15 K (cal/mol K): 34.547
Atomization energy at 0 K (kcal/mol): -2058.867696653
Atomization energy at 298.15 K (kcal/mol): -2072.7795711831
Atomization enthalpy at 298.15 K (kcal/mol): -2085.228094725
Atomization free energy at 298.15 K (kcal/mol): -1912.694495175