Molecule SMILES: CC(=O)N1CC(=NO)C1
Rotational constants A, B, C (GHz): 4.71753, 0.84849, 0.73213
Dipole moment mu (Debye): 3.235
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1485.1538
Zero-point vibrational energy (Hartree): 0.133652
Internal energy at 0 K (Hartree): -455.113518
Internal energy at 298.15 K (Hartree): -455.104028
Enthalpy at 298.15 K (Hartree): -455.103084
Free energy at 298.15 K (Hartree): -455.148854
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1619.3459603461
Atomization energy at 298.15 K (kcal/mol): -1628.4994341291
Atomization enthalpy at 298.15 K (kcal/mol): -1637.982350137
Atomization free energy at 298.15 K (kcal/mol): -1504.763444455