Molecule SMILES: CC(=O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.75885, 1.36306, 1.21189
Dipole moment mu (Debye): 0.7817
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 987.909
Zero-point vibrational energy (Hartree): 0.117201
Internal energy at 0 K (Hartree): -399.816678
Internal energy at 298.15 K (Hartree): -399.808734
Enthalpy at 298.15 K (Hartree): -399.80779
Free energy at 298.15 K (Hartree): -399.850027
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1485.8710309921
Atomization energy at 298.15 K (kcal/mol): -1494.217528201
Atomization enthalpy at 298.15 K (kcal/mol): -1502.515079708
Atomization free energy at 298.15 K (kcal/mol): -1386.162360928