Molecule SMILES: CC(=O)C1NCC1=NO
Rotational constants A, B, C (GHz): 2.50411, 1.16865, 0.96802
Dipole moment mu (Debye): 2.9681
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1257.8364
Zero-point vibrational energy (Hartree): 0.133619
Internal energy at 0 K (Hartree): -455.08792
Internal energy at 298.15 K (Hartree): -455.078511
Enthalpy at 298.15 K (Hartree): -455.077567
Free energy at 298.15 K (Hartree): -455.123223
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1603.2829849641
Atomization energy at 298.15 K (kcal/mol): -1612.4872869761
Atomization enthalpy at 298.15 K (kcal/mol): -1621.970202984
Atomization free energy at 298.15 K (kcal/mol): -1488.679761276