Molecule SMILES: CC(=O)C1CCC(=N)O1
Rotational constants A, B, C (GHz): 2.92492, 1.27745, 1.02142
Dipole moment mu (Debye): 1.457
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1187.5872
Zero-point vibrational energy (Hartree): 0.147052
Internal energy at 0 K (Hartree): -439.131348
Internal energy at 298.15 K (Hartree): -439.122546
Enthalpy at 298.15 K (Hartree): -439.121602
Free energy at 298.15 K (Hartree): -439.166071
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1779.1386171601
Atomization energy at 298.15 K (kcal/mol): -1789.6129973881
Atomization enthalpy at 298.15 K (kcal/mol): -1799.688909401
Atomization free energy at 298.15 K (kcal/mol): -1657.7940642851