Molecule SMILES: N=C1NN=CC(=O)O1
Rotational constants A, B, C (GHz): 3.92711, 2.13252, 1.38204
Dipole moment mu (Debye): 1.9907
Isotropic polarizability alpha (Bohr^3): 57.67
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 793.8213
Zero-point vibrational energy (Hartree): 0.073666
Internal energy at 0 K (Hartree): -430.743841
Internal energy at 298.15 K (Hartree): -430.737576
Enthalpy at 298.15 K (Hartree): -430.736632
Free energy at 298.15 K (Hartree): -430.774644
Heat capacity at 298.15 K (cal/mol K): 22.86
Atomization energy at 0 K (kcal/mol): -1143.299435185
Atomization energy at 298.15 K (kcal/mol): -1149.144054011
Atomization enthalpy at 298.15 K (kcal/mol): -1155.069621498
Atomization free energy at 298.15 K (kcal/mol): -1068.118836913