Molecule SMILES: CCC(C#N)N(C)C=O
Rotational constants A, B, C (GHz): 1.84714, 1.30122, 0.93069
Dipole moment mu (Debye): 3.7967
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1326.555
Zero-point vibrational energy (Hartree): 0.157683
Internal energy at 0 K (Hartree): -419.246275
Internal energy at 298.15 K (Hartree): -419.235957
Enthalpy at 298.15 K (Hartree): -419.235013
Free energy at 298.15 K (Hartree): -419.2823
Heat capacity at 298.15 K (cal/mol K): 35.644
Atomization energy at 0 K (kcal/mol): -1838.985405508
Atomization energy at 298.15 K (kcal/mol): -1849.397034836
Atomization enthalpy at 298.15 K (kcal/mol): -1860.065942854
Atomization free energy at 298.15 K (kcal/mol): -1711.7203052181