Molecule SMILES: CC1OC(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 1.97943, 1.91212, 1.22121
Dipole moment mu (Debye): 1.7978
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1042.0152
Zero-point vibrational energy (Hartree): 0.122859
Internal energy at 0 K (Hartree): -475.046278
Internal energy at 298.15 K (Hartree): -475.037795
Enthalpy at 298.15 K (Hartree): -475.036851
Free energy at 298.15 K (Hartree): -475.080043
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1589.4231936811
Atomization energy at 298.15 K (kcal/mol): -1598.3200162831
Atomization enthalpy at 298.15 K (kcal/mol): -1607.2099362861
Atomization free energy at 298.15 K (kcal/mol): -1480.592425284