Molecule SMILES: CN1C(C=O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.77794, 1.19535, 1.11401
Dipole moment mu (Debye): 1.1045
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1184.2974
Zero-point vibrational energy (Hartree): 0.14346
Internal energy at 0 K (Hartree): -401.889688
Internal energy at 298.15 K (Hartree): -401.879811
Enthalpy at 298.15 K (Hartree): -401.878867
Free energy at 298.15 K (Hartree): -401.923882
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1764.170644983
Atomization energy at 298.15 K (kcal/mol): -1773.971080545
Atomization enthalpy at 298.15 K (kcal/mol): -1784.046992558
Atomization free energy at 298.15 K (kcal/mol): -1642.750163519