Molecule SMILES: OC1=COC(=N)O1
Rotational constants A, B, C (GHz): 7.08554, 2.34257, 1.76052
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 45.36
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 636.5841
Zero-point vibrational energy (Hartree): 0.066442
Internal energy at 0 K (Hartree): -396.458774
Internal energy at 298.15 K (Hartree): -396.452748
Enthalpy at 298.15 K (Hartree): -396.451803
Free energy at 298.15 K (Hartree): -396.488863
Heat capacity at 298.15 K (cal/mol K): 21.359
Atomization energy at 0 K (kcal/mol): -1029.1404878691
Atomization energy at 298.15 K (kcal/mol): -1034.246528602
Atomization enthalpy at 298.15 K (kcal/mol): -1039.579100084
Atomization free energy at 298.15 K (kcal/mol): -962.999156742