Molecule SMILES: ON=C1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.6036, 1.25223, 1.02681
Dipole moment mu (Debye): 1.2917
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1168.5005
Zero-point vibrational energy (Hartree): 0.14912
Internal energy at 0 K (Hartree): -401.914401
Internal energy at 298.15 K (Hartree): -401.906663
Enthalpy at 298.15 K (Hartree): -401.905719
Free energy at 298.15 K (Hartree): -401.946888
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1779.6782749
Atomization energy at 298.15 K (kcal/mol): -1790.820952213
Atomization enthalpy at 298.15 K (kcal/mol): -1800.8968642259
Atomization free energy at 298.15 K (kcal/mol): -1657.186635573