Molecule SMILES: CC(=O)CC1CC(=N)O1
Rotational constants A, B, C (GHz): 3.76229, 0.91611, 0.81529
Dipole moment mu (Debye): 1.7686
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1413.9104
Zero-point vibrational energy (Hartree): 0.145827
Internal energy at 0 K (Hartree): -439.109104
Internal energy at 298.15 K (Hartree): -439.099918
Enthalpy at 298.15 K (Hartree): -439.098974
Free energy at 298.15 K (Hartree): -439.144537
Heat capacity at 298.15 K (cal/mol K): 32.778
Atomization energy at 0 K (kcal/mol): -1765.1803069641
Atomization energy at 298.15 K (kcal/mol): -1775.413723736
Atomization enthalpy at 298.15 K (kcal/mol): -1785.489635749
Atomization free energy at 298.15 K (kcal/mol): -1644.2812854791