Molecule SMILES: ON=C1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.4338, 1.40612, 1.33959
Dipole moment mu (Debye): 1.2211
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1016.9552
Zero-point vibrational energy (Hartree): 0.150651
Internal energy at 0 K (Hartree): -401.91832
Internal energy at 298.15 K (Hartree): -401.911439
Enthalpy at 298.15 K (Hartree): -401.910495
Free energy at 298.15 K (Hartree): -401.949417
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1782.137482671
Atomization energy at 298.15 K (kcal/mol): -1793.817935197
Atomization enthalpy at 298.15 K (kcal/mol): -1803.89384721
Atomization free energy at 298.15 K (kcal/mol): -1658.773605834