Molecule SMILES: CCC(O)CC(N)C#N
Rotational constants A, B, C (GHz): 3.63759, 0.7387, 0.64039
Dipole moment mu (Debye): 4.9518
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1747.356
Zero-point vibrational energy (Hartree): 0.181362
Internal energy at 0 K (Hartree): -420.416834
Internal energy at 298.15 K (Hartree): -420.406098
Enthalpy at 298.15 K (Hartree): -420.405154
Free energy at 298.15 K (Hartree): -420.453056
Heat capacity at 298.15 K (cal/mol K): 38.684
Atomization energy at 0 K (kcal/mol): -1945.6700931251
Atomization energy at 298.15 K (kcal/mol): -1957.596529179
Atomization enthalpy at 298.15 K (kcal/mol): -1969.451429207
Atomization free energy at 298.15 K (kcal/mol): -1805.157650336