Molecule SMILES: CC(C#N)N(C)CC=O
Rotational constants A, B, C (GHz): 3.3798, 0.81394, 0.75792
Dipole moment mu (Debye): 2.6743
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1524.1167
Zero-point vibrational energy (Hartree): 0.156036
Internal energy at 0 K (Hartree): -419.2086
Internal energy at 298.15 K (Hartree): -419.198198
Enthalpy at 298.15 K (Hartree): -419.197253
Free energy at 298.15 K (Hartree): -419.244706
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1815.344003933
Atomization energy at 298.15 K (kcal/mol): -1825.702922505
Atomization enthalpy at 298.15 K (kcal/mol): -1836.371203014
Atomization free energy at 298.15 K (kcal/mol): -1688.1297318721