Molecule SMILES: CN1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.62613, 1.59665, 1.25117
Dipole moment mu (Debye): 3.3284
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 963.6559
Zero-point vibrational energy (Hartree): 0.117416
Internal energy at 0 K (Hartree): -362.649983
Internal energy at 298.15 K (Hartree): -362.641772
Enthalpy at 298.15 K (Hartree): -362.640828
Free energy at 298.15 K (Hartree): -362.682939
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1517.944271
Atomization energy at 298.15 K (kcal/mol): -1526.123850815
Atomization enthalpy at 298.15 K (kcal/mol): -1534.421402322
Atomization free energy at 298.15 K (kcal/mol): -1418.245013571