Molecule SMILES: CC#CC1NC1CC=O
Rotational constants A, B, C (GHz): 2.91941, 0.75135, 0.63424
Dipole moment mu (Debye): 3.3118
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1749.9044
Zero-point vibrational energy (Hartree): 0.144996
Internal energy at 0 K (Hartree): -401.905756
Internal energy at 298.15 K (Hartree): -401.895639
Enthalpy at 298.15 K (Hartree): -401.894694
Free energy at 298.15 K (Hartree): -401.943214
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1774.253459595
Atomization energy at 298.15 K (kcal/mol): -1783.9032929971
Atomization enthalpy at 298.15 K (kcal/mol): -1793.978577501
Atomization free energy at 298.15 K (kcal/mol): -1654.881167507