Molecule SMILES: CC(C=O)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.47586, 1.04863, 0.96868
Dipole moment mu (Debye): 2.6786
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1219.4066
Zero-point vibrational energy (Hartree): 0.110623
Internal energy at 0 K (Hartree): -453.932455
Internal energy at 298.15 K (Hartree): -453.923958
Enthalpy at 298.15 K (Hartree): -453.923013
Free energy at 298.15 K (Hartree): -453.966913
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1506.0699181931
Atomization energy at 298.15 K (kcal/mol): -1514.069402925
Atomization enthalpy at 298.15 K (kcal/mol): -1522.365699414
Atomization free energy at 298.15 K (kcal/mol): -1404.3074111721