Molecule SMILES: CC(O)CC1=NC=NO1
Rotational constants A, B, C (GHz): 4.32984, 0.93503, 0.90958
Dipole moment mu (Debye): 3.0489
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1330.8294
Zero-point vibrational energy (Hartree): 0.135599
Internal energy at 0 K (Hartree): -455.150496
Internal energy at 298.15 K (Hartree): -455.141783
Enthalpy at 298.15 K (Hartree): -455.140839
Free energy at 298.15 K (Hartree): -455.185124
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1642.549988148
Atomization energy at 298.15 K (kcal/mol): -1652.191036424
Atomization enthalpy at 298.15 K (kcal/mol): -1661.673952432
Atomization free energy at 298.15 K (kcal/mol): -1527.523195885