Molecule SMILES: ON=C1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.64063, 1.24925, 1.10175
Dipole moment mu (Debye): 1.4225
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1118.7771
Zero-point vibrational energy (Hartree): 0.149112
Internal energy at 0 K (Hartree): -439.04001
Internal energy at 298.15 K (Hartree): -439.032537
Enthalpy at 298.15 K (Hartree): -439.031592
Free energy at 298.15 K (Hartree): -439.072026
Heat capacity at 298.15 K (cal/mol K): 29.847
Atomization energy at 0 K (kcal/mol): -1721.823200118
Atomization energy at 298.15 K (kcal/mol): -1733.1315398071
Atomization enthalpy at 298.15 K (kcal/mol): -1743.206824311
Atomization free energy at 298.15 K (kcal/mol): -1598.77998038