Molecule SMILES: CC1=C(O)OC(=N)N=C1
Rotational constants A, B, C (GHz): 3.12267, 1.46589, 1.00379
Dipole moment mu (Debye): 3.4897
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1120.5253
Zero-point vibrational energy (Hartree): 0.112761
Internal energy at 0 K (Hartree): -453.988942
Internal energy at 298.15 K (Hartree): -453.980747
Enthalpy at 298.15 K (Hartree): -453.979803
Free energy at 298.15 K (Hartree): -454.022842
Heat capacity at 298.15 K (cal/mol K): 29.709
Atomization energy at 0 K (kcal/mol): -1541.5160190761
Atomization energy at 298.15 K (kcal/mol): -1549.705011526
Atomization enthalpy at 298.15 K (kcal/mol): -1558.001935524
Atomization free energy at 298.15 K (kcal/mol): -1439.403362033