Molecule SMILES: CCC(CC#N)NC=O
Rotational constants A, B, C (GHz): 2.04834, 1.20343, 0.83901
Dipole moment mu (Debye): 5.7631
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1390.9965
Zero-point vibrational energy (Hartree): 0.158011
Internal energy at 0 K (Hartree): -419.255356
Internal energy at 298.15 K (Hartree): -419.245065
Enthalpy at 298.15 K (Hartree): -419.244121
Free energy at 298.15 K (Hartree): -419.291942
Heat capacity at 298.15 K (cal/mol K): 35.531
Atomization energy at 0 K (kcal/mol): -1844.683814737
Atomization energy at 298.15 K (kcal/mol): -1855.1123868081
Atomization enthalpy at 298.15 K (kcal/mol): -1865.7812948261
Atomization free energy at 298.15 K (kcal/mol): -1717.7707469961