Molecule SMILES: CC1=COC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.27322, 1.85035, 1.02658
Dipole moment mu (Debye): 5.6491
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1091.7768
Zero-point vibrational energy (Hartree): 0.112382
Internal energy at 0 K (Hartree): -453.987358
Internal energy at 298.15 K (Hartree): -453.979305
Enthalpy at 298.15 K (Hartree): -453.978361
Free energy at 298.15 K (Hartree): -454.020081
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1540.52204482
Atomization energy at 298.15 K (kcal/mol): -1548.800143548
Atomization enthalpy at 298.15 K (kcal/mol): -1557.097067546
Atomization free energy at 298.15 K (kcal/mol): -1437.6708096841