Molecule SMILES: CC1NC1(CC=O)C#C
Rotational constants A, B, C (GHz): 2.12946, 1.23338, 0.89662
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1330.5125
Zero-point vibrational energy (Hartree): 0.144027
Internal energy at 0 K (Hartree): -401.899731
Internal energy at 298.15 K (Hartree): -401.889798
Enthalpy at 298.15 K (Hartree): -401.888853
Free energy at 298.15 K (Hartree): -401.935258
Heat capacity at 298.15 K (cal/mol K): 35.453
Atomization energy at 0 K (kcal/mol): -1770.47271787
Atomization energy at 298.15 K (kcal/mol): -1780.238012928
Atomization enthalpy at 298.15 K (kcal/mol): -1790.313297432
Atomization free energy at 298.15 K (kcal/mol): -1649.888705903