Molecule SMILES: CN(C)C(=O)C#CCO
Rotational constants A, B, C (GHz): 3.89305, 0.69887, 0.60192
Dipole moment mu (Debye): 3.632
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1820.6026
Zero-point vibrational energy (Hartree): 0.144929
Internal energy at 0 K (Hartree): -439.072206
Internal energy at 298.15 K (Hartree): -439.061304
Enthalpy at 298.15 K (Hartree): -439.060359
Free energy at 298.15 K (Hartree): -439.109903
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1742.026479882
Atomization energy at 298.15 K (kcal/mol): -1751.18309121
Atomization enthalpy at 298.15 K (kcal/mol): -1761.258375714
Atomization free energy at 298.15 K (kcal/mol): -1622.548138773