Molecule SMILES: ON=C1C2CC1CC2
Rotational constants A, B, C (GHz): 4.07157, 1.61574, 1.57023
Dipole moment mu (Debye): 1.1239
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 889.3408
Zero-point vibrational energy (Hartree): 0.144212
Internal energy at 0 K (Hartree): -363.806084
Internal energy at 298.15 K (Hartree): -363.799283
Enthalpy at 298.15 K (Hartree): -363.798339
Free energy at 298.15 K (Hartree): -363.836898
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1615.556433495
Atomization energy at 298.15 K (kcal/mol): -1626.397906488
Atomization enthalpy at 298.15 K (kcal/mol): -1635.881450005
Atomization free energy at 298.15 K (kcal/mol): -1501.142090016