Molecule SMILES: CN1C(CO)C1(C)C#C
Rotational constants A, B, C (GHz): 2.68174, 1.04909, 0.979
Dipole moment mu (Debye): 1.1062
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1330.1679
Zero-point vibrational energy (Hartree): 0.167082
Internal energy at 0 K (Hartree): -403.071683
Internal energy at 298.15 K (Hartree): -403.061005
Enthalpy at 298.15 K (Hartree): -403.060061
Free energy at 298.15 K (Hartree): -403.107208
Heat capacity at 298.15 K (cal/mol K): 38.685
Atomization energy at 0 K (kcal/mol): -1878.031525524
Atomization energy at 298.15 K (kcal/mol): -1889.1064318651
Atomization enthalpy at 298.15 K (kcal/mol): -1900.368335888
Atomization free energy at 298.15 K (kcal/mol): -1744.075296767