Molecule SMILES: CC1C(=O)NCC1=NO
Rotational constants A, B, C (GHz): 3.09031, 1.23467, 0.91952
Dipole moment mu (Debye): 3.2487
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1222.06
Zero-point vibrational energy (Hartree): 0.135805
Internal energy at 0 K (Hartree): -455.154522
Internal energy at 298.15 K (Hartree): -455.145657
Enthalpy at 298.15 K (Hartree): -455.144713
Free energy at 298.15 K (Hartree): -455.188489
Heat capacity at 298.15 K (cal/mol K): 32.476
Atomization energy at 0 K (kcal/mol): -1645.076339382
Atomization energy at 298.15 K (kcal/mol): -1654.6220062901
Atomization enthalpy at 298.15 K (kcal/mol): -1664.1049222981
Atomization free energy at 298.15 K (kcal/mol): -1529.6347636701