Molecule SMILES: CC1(NC1(C)C#C)C=O
Rotational constants A, B, C (GHz): 2.24135, 1.45631, 1.03971
Dipole moment mu (Debye): 2.2648
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1189.0357
Zero-point vibrational energy (Hartree): 0.143612
Internal energy at 0 K (Hartree): -401.907158
Internal energy at 298.15 K (Hartree): -401.897171
Enthalpy at 298.15 K (Hartree): -401.896227
Free energy at 298.15 K (Hartree): -401.941848
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1775.133227213
Atomization energy at 298.15 K (kcal/mol): -1784.8646367851
Atomization enthalpy at 298.15 K (kcal/mol): -1794.940548798
Atomization free energy at 298.15 K (kcal/mol): -1654.023990213