Molecule SMILES: CC12NC(C1O)C2=NO
Rotational constants A, B, C (GHz): 2.92443, 1.24007, 1.03916
Dipole moment mu (Debye): 1.4792
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1174.3489
Zero-point vibrational energy (Hartree): 0.134912
Internal energy at 0 K (Hartree): -455.024459
Internal energy at 298.15 K (Hartree): -455.015878
Enthalpy at 298.15 K (Hartree): -455.014934
Free energy at 298.15 K (Hartree): -455.057416
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1563.460636315
Atomization energy at 298.15 K (kcal/mol): -1573.184515779
Atomization enthalpy at 298.15 K (kcal/mol): -1582.667431787
Atomization free energy at 298.15 K (kcal/mol): -1447.385276513