Molecule SMILES: CC12NC1C(O)C2=NO
Rotational constants A, B, C (GHz): 2.24896, 1.60818, 1.04082
Dipole moment mu (Debye): 3.0763
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1142.9001
Zero-point vibrational energy (Hartree): 0.134597
Internal energy at 0 K (Hartree): -455.050058
Internal energy at 298.15 K (Hartree): -455.041259
Enthalpy at 298.15 K (Hartree): -455.040315
Free energy at 298.15 K (Hartree): -455.083335
Heat capacity at 298.15 K (cal/mol K): 33.173
Atomization energy at 0 K (kcal/mol): -1579.524239206
Atomization energy at 298.15 K (kcal/mol): -1589.111321708
Atomization enthalpy at 298.15 K (kcal/mol): -1598.594237716
Atomization free energy at 298.15 K (kcal/mol): -1463.649682284