Molecule SMILES: CCC(=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.36424, 0.98712, 0.85718
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1380.3797
Zero-point vibrational energy (Hartree): 0.145696
Internal energy at 0 K (Hartree): -439.106181
Internal energy at 298.15 K (Hartree): -439.096908
Enthalpy at 298.15 K (Hartree): -439.095964
Free energy at 298.15 K (Hartree): -439.141688
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1763.3460981571
Atomization energy at 298.15 K (kcal/mol): -1773.524921646
Atomization enthalpy at 298.15 K (kcal/mol): -1783.600833659
Atomization free energy at 298.15 K (kcal/mol): -1642.493512338