Molecule SMILES: CC1CC=CC1
Rotational constants A, B, C (GHz): 6.71122, 3.17565, 2.34459
Dipole moment mu (Debye): 0.1489
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 587.2379
Zero-point vibrational energy (Hartree): 0.144419
Internal energy at 0 K (Hartree): -234.516241
Internal energy at 298.15 K (Hartree): -234.51027
Enthalpy at 298.15 K (Hartree): -234.509326
Free energy at 298.15 K (Hartree): -234.545523
Heat capacity at 298.15 K (cal/mol K): 22.613
Atomization energy at 0 K (kcal/mol): -1526.653468411
Atomization energy at 298.15 K (kcal/mol): -1537.12722113
Atomization enthalpy at 298.15 K (kcal/mol): -1546.01902366
Atomization free energy at 298.15 K (kcal/mol): -1423.410667659