Molecule SMILES: CCC(CO)(NC)C#N
Rotational constants A, B, C (GHz): 1.69157, 1.53594, 1.07105
Dipole moment mu (Debye): 2.5907
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1261.0362
Zero-point vibrational energy (Hartree): 0.181049
Internal energy at 0 K (Hartree): -420.407471
Internal energy at 298.15 K (Hartree): -420.396612
Enthalpy at 298.15 K (Hartree): -420.395668
Free energy at 298.15 K (Hartree): -420.443174
Heat capacity at 298.15 K (cal/mol K): 38.997
Atomization energy at 0 K (kcal/mol): -1939.794726358
Atomization energy at 298.15 K (kcal/mol): -1951.643978805
Atomization enthalpy at 298.15 K (kcal/mol): -1963.4988788331
Atomization free energy at 298.15 K (kcal/mol): -1798.956606398