Molecule SMILES: C1CCC=CC1
Rotational constants A, B, C (GHz): 4.72529, 4.53743, 2.54778
Dipole moment mu (Debye): 0.2447
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 552.2096
Zero-point vibrational energy (Hartree): 0.145885
Internal energy at 0 K (Hartree): -234.520624
Internal energy at 298.15 K (Hartree): -234.515101
Enthalpy at 298.15 K (Hartree): -234.514157
Free energy at 298.15 K (Hartree): -234.549276
Heat capacity at 298.15 K (cal/mol K): 21.521
Atomization energy at 0 K (kcal/mol): -1529.403840358
Atomization energy at 298.15 K (kcal/mol): -1540.158717109
Atomization enthalpy at 298.15 K (kcal/mol): -1549.050519639
Atomization free energy at 298.15 K (kcal/mol): -1425.765708936