Molecule SMILES: OC1(CCNC1=O)C#C
Rotational constants A, B, C (GHz): 2.06396, 1.6672, 1.42157
Dipole moment mu (Debye): 3.7432
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1012.0366
Zero-point vibrational energy (Hartree): 0.124043
Internal energy at 0 K (Hartree): -437.891591
Internal energy at 298.15 K (Hartree): -437.883105
Enthalpy at 298.15 K (Hartree): -437.88216
Free energy at 298.15 K (Hartree): -437.92448
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1629.0315617611
Atomization energy at 298.15 K (kcal/mol): -1637.927129345
Atomization enthalpy at 298.15 K (kcal/mol): -1646.816421839
Atomization free energy at 298.15 K (kcal/mol): -1519.9071191521