Molecule SMILES: CC1CCC=C1
Rotational constants A, B, C (GHz): 6.66135, 3.16539, 2.35961
Dipole moment mu (Debye): 0.1605
Isotropic polarizability alpha (Bohr^3): 61.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 589.2794
Zero-point vibrational energy (Hartree): 0.144442
Internal energy at 0 K (Hartree): -234.516409
Internal energy at 298.15 K (Hartree): -234.510406
Enthalpy at 298.15 K (Hartree): -234.509462
Free energy at 298.15 K (Hartree): -234.545692
Heat capacity at 298.15 K (cal/mol K): 22.655
Atomization energy at 0 K (kcal/mol): -1526.758889923
Atomization energy at 298.15 K (kcal/mol): -1537.212562354
Atomization enthalpy at 298.15 K (kcal/mol): -1546.104364884
Atomization free energy at 298.15 K (kcal/mol): -1423.51671668