Molecule SMILES: CC#CC1(CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.71744, 1.06572, 0.83983
Dipole moment mu (Debye): 3.023
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1398.2987
Zero-point vibrational energy (Hartree): 0.134817
Internal energy at 0 K (Hartree): -417.992458
Internal energy at 298.15 K (Hartree): -417.982665
Enthalpy at 298.15 K (Hartree): -417.981721
Free energy at 298.15 K (Hartree): -418.028376
Heat capacity at 298.15 K (cal/mol K): 34.63
Atomization energy at 0 K (kcal/mol): -1680.0555735691
Atomization energy at 298.15 K (kcal/mol): -1689.0195396341
Atomization enthalpy at 298.15 K (kcal/mol): -1698.502455642
Atomization free energy at 298.15 K (kcal/mol): -1566.094291588