Molecule SMILES: OC1C(O)C1OC=N
Rotational constants A, B, C (GHz): 3.41736, 1.78659, 1.50366
Dipole moment mu (Debye): 2.9624
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 861.7983
Zero-point vibrational energy (Hartree): 0.118404
Internal energy at 0 K (Hartree): -436.898992
Internal energy at 298.15 K (Hartree): -436.891432
Enthalpy at 298.15 K (Hartree): -436.890488
Free energy at 298.15 K (Hartree): -436.931202
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1400.8479540551
Atomization energy at 298.15 K (kcal/mol): -1409.434787211
Atomization enthalpy at 298.15 K (kcal/mol): -1417.732338718
Atomization free energy at 298.15 K (kcal/mol): -1300.168527568