Molecule SMILES: CC1OC(=N)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.55661, 1.63626, 1.20298
Dipole moment mu (Debye): 2.0305
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1075.8527
Zero-point vibrational energy (Hartree): 0.147189
Internal energy at 0 K (Hartree): -439.095267
Internal energy at 298.15 K (Hartree): -439.086986
Enthalpy at 298.15 K (Hartree): -439.086042
Free energy at 298.15 K (Hartree): -439.128434
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1756.497464931
Atomization energy at 298.15 K (kcal/mol): -1767.298777348
Atomization enthalpy at 298.15 K (kcal/mol): -1777.374689361
Atomization free energy at 298.15 K (kcal/mol): -1634.176508052