Molecule SMILES: CC#CC1NC1(C)C=O
Rotational constants A, B, C (GHz): 3.92433, 0.80104, 0.74008
Dipole moment mu (Debye): 2.7528
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1577.1336
Zero-point vibrational energy (Hartree): 0.144599
Internal energy at 0 K (Hartree): -401.917117
Internal energy at 298.15 K (Hartree): -401.90691
Enthalpy at 298.15 K (Hartree): -401.905966
Free energy at 298.15 K (Hartree): -401.953637
Heat capacity at 298.15 K (cal/mol K): 35.166
Atomization energy at 0 K (kcal/mol): -1781.3825893441
Atomization energy at 298.15 K (kcal/mol): -1790.975946936
Atomization enthalpy at 298.15 K (kcal/mol): -1801.051858949
Atomization free energy at 298.15 K (kcal/mol): -1661.4216938141