Molecule SMILES: CC1C2CC1(C)C=C2C
Rotational constants A, B, C (GHz): 2.63006, 1.40457, 1.13487
Dipole moment mu (Debye): 0.2147
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1225.852
Zero-point vibrational energy (Hartree): 0.205091
Internal energy at 0 K (Hartree): -351.141111
Internal energy at 298.15 K (Hartree): -351.131869
Enthalpy at 298.15 K (Hartree): -351.130925
Free energy at 298.15 K (Hartree): -351.17421
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -2206.5356245691
Atomization energy at 298.15 K (kcal/mol): -2221.1785470841
Atomization enthalpy at 298.15 K (kcal/mol): -2234.219439122
Atomization free energy at 298.15 K (kcal/mol): -2051.5647469111