Molecule SMILES: ON=C1COC2CC12
Rotational constants A, B, C (GHz): 4.65413, 1.62013, 1.32
Dipole moment mu (Debye): 0.8787
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 902.3572
Zero-point vibrational energy (Hartree): 0.119022
Internal energy at 0 K (Hartree): -399.739905
Internal energy at 298.15 K (Hartree): -399.732947
Enthalpy at 298.15 K (Hartree): -399.732003
Free energy at 298.15 K (Hartree): -399.771065
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1437.695282535
Atomization energy at 298.15 K (kcal/mol): -1446.6605036181
Atomization enthalpy at 298.15 K (kcal/mol): -1454.958055125
Atomization free energy at 298.15 K (kcal/mol): -1336.61299527