Molecule SMILES: OC1CCNC(=O)C=C1
Rotational constants A, B, C (GHz): 3.018, 1.21954, 0.9315
Dipole moment mu (Debye): 2.9817
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1231.467
Zero-point vibrational energy (Hartree): 0.149626
Internal energy at 0 K (Hartree): -439.120725
Internal energy at 298.15 K (Hartree): -439.112346
Enthalpy at 298.15 K (Hartree): -439.111401
Free energy at 298.15 K (Hartree): -439.154023
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1772.472589053
Atomization energy at 298.15 K (kcal/mol): -1783.212405588
Atomization enthalpy at 298.15 K (kcal/mol): -1793.287690092
Atomization free energy at 298.15 K (kcal/mol): -1650.233835853