Molecule SMILES: OCC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.88603, 1.40633, 1.15634
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 988.6318
Zero-point vibrational energy (Hartree): 0.107651
Internal energy at 0 K (Hartree): -415.874081
Internal energy at 298.15 K (Hartree): -415.866422
Enthalpy at 298.15 K (Hartree): -415.865478
Free energy at 298.15 K (Hartree): -415.90643
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1373.287758775
Atomization energy at 298.15 K (kcal/mol): -1380.9239157961
Atomization enthalpy at 298.15 K (kcal/mol): -1388.628471298
Atomization free energy at 298.15 K (kcal/mol): -1279.3289536781