Molecule SMILES: O=CC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.25734, 0.88849, 0.67128
Dipole moment mu (Debye): 0.5273
Isotropic polarizability alpha (Bohr^3): 54.97
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.1128
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1508.5798
Zero-point vibrational energy (Hartree): 0.047839
Internal energy at 0 K (Hartree): -504.830174
Internal energy at 298.15 K (Hartree): -504.819423
Enthalpy at 298.15 K (Hartree): -504.818479
Free energy at 298.15 K (Hartree): -504.872319
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1157.292885885
Atomization energy at 298.15 K (kcal/mol): -1159.433946593
Atomization enthalpy at 298.15 K (kcal/mol): -1164.765890566
Atomization free energy at 298.15 K (kcal/mol): -1093.217314386