Molecule SMILES: C1C=CC(=O)N1CC=O
Rotational constants A, B, C (GHz): 3.27267, 1.10342, 0.87327
Dipole moment mu (Debye): 4.0625
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1269.4299
Zero-point vibrational energy (Hartree): 0.123794
Internal energy at 0 K (Hartree): -437.936086
Internal energy at 298.15 K (Hartree): -437.927786
Enthalpy at 298.15 K (Hartree): -437.926842
Free energy at 298.15 K (Hartree): -437.970235
Heat capacity at 298.15 K (cal/mol K): 29.414
Atomization energy at 0 K (kcal/mol): -1656.952574716
Atomization energy at 298.15 K (kcal/mol): -1665.9648589741
Atomization enthalpy at 298.15 K (kcal/mol): -1674.854778977
Atomization free energy at 298.15 K (kcal/mol): -1548.6187934471