Molecule SMILES: ON=C1CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.00763, 1.2396, 0.96105
Dipole moment mu (Debye): 1.0565
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1210.797
Zero-point vibrational energy (Hartree): 0.147854
Internal energy at 0 K (Hartree): -439.04149
Internal energy at 298.15 K (Hartree): -439.033191
Enthalpy at 298.15 K (Hartree): -439.032247
Free energy at 298.15 K (Hartree): -439.074289
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1722.751913438
Atomization energy at 298.15 K (kcal/mol): -1733.541930693
Atomization enthalpy at 298.15 K (kcal/mol): -1743.617842706
Atomization free energy at 298.15 K (kcal/mol): -1600.2000332471