Molecule SMILES: CC1CC2C=CC(C)C12
Rotational constants A, B, C (GHz): 2.19881, 1.75074, 1.26323
Dipole moment mu (Debye): 0.2147
Isotropic polarizability alpha (Bohr^3): 89.95
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1128.2734
Zero-point vibrational energy (Hartree): 0.20739
Internal energy at 0 K (Hartree): -351.158858
Internal energy at 298.15 K (Hartree): -351.150278
Enthalpy at 298.15 K (Hartree): -351.149334
Free energy at 298.15 K (Hartree): -351.191693
Heat capacity at 298.15 K (cal/mol K): 34.398
Atomization energy at 0 K (kcal/mol): -2217.6720267921
Atomization energy at 298.15 K (kcal/mol): -2232.7303602651
Atomization enthalpy at 298.15 K (kcal/mol): -2245.771252303
Atomization free energy at 298.15 K (kcal/mol): -2062.535486758