Molecule SMILES: CCC1CC=C(C)C1C
Rotational constants A, B, C (GHz): 3.02268, 1.04759, 0.86023
Dipole moment mu (Debye): 0.2618
Isotropic polarizability alpha (Bohr^3): 94.84
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1486.1714
Zero-point vibrational energy (Hartree): 0.228593
Internal energy at 0 K (Hartree): -352.387431
Internal energy at 298.15 K (Hartree): -352.377148
Enthalpy at 298.15 K (Hartree): -352.376204
Free energy at 298.15 K (Hartree): -352.422305
Heat capacity at 298.15 K (cal/mol K): 39.011
Atomization energy at 0 K (kcal/mol): -2360.761021535
Atomization energy at 298.15 K (kcal/mol): -2376.5278126691
Atomization enthalpy at 298.15 K (kcal/mol): -2390.754696717
Atomization free energy at 298.15 K (kcal/mol): -2193.5330105801