Molecule SMILES: CN(C=O)C(=N)COC
Rotational constants A, B, C (GHz): 3.10496, 0.887, 0.69905
Dipole moment mu (Debye): 0.7598
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1590.5922
Zero-point vibrational energy (Hartree): 0.157554
Internal energy at 0 K (Hartree): -456.349067
Internal energy at 298.15 K (Hartree): -456.33891
Enthalpy at 298.15 K (Hartree): -456.337966
Free energy at 298.15 K (Hartree): -456.385092
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -1766.812457873
Atomization energy at 298.15 K (kcal/mol): -1777.324488641
Atomization enthalpy at 298.15 K (kcal/mol): -1787.993396659
Atomization free energy at 298.15 K (kcal/mol): -1639.2913339111