Molecule SMILES: CCC(CO)C(N)C#N
Rotational constants A, B, C (GHz): 2.06019, 1.21671, 0.8234
Dipole moment mu (Debye): 4.7316
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1424.3291
Zero-point vibrational energy (Hartree): 0.181377
Internal energy at 0 K (Hartree): -420.408876
Internal energy at 298.15 K (Hartree): -420.398058
Enthalpy at 298.15 K (Hartree): -420.397113
Free energy at 298.15 K (Hartree): -420.445073
Heat capacity at 298.15 K (cal/mol K): 38.82
Atomization energy at 0 K (kcal/mol): -1940.6763765031
Atomization energy at 298.15 K (kcal/mol): -1952.551356819
Atomization enthalpy at 298.15 K (kcal/mol): -1964.405629338
Atomization free energy at 298.15 K (kcal/mol): -1800.148245989