Molecule SMILES: CC1C2CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.77897, 2.39621, 1.7148
Dipole moment mu (Debye): 0.2795
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 869.4792
Zero-point vibrational energy (Hartree): 0.17756
Internal energy at 0 K (Hartree): -311.843824
Internal energy at 298.15 K (Hartree): -311.836293
Enthalpy at 298.15 K (Hartree): -311.835349
Free energy at 298.15 K (Hartree): -311.874836
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1924.176027348
Atomization energy at 298.15 K (kcal/mol): -1937.2263320211
Atomization enthalpy at 298.15 K (kcal/mol): -1948.488863553
Atomization free energy at 298.15 K (kcal/mol): -1790.3936185841