Molecule SMILES: CCC(O)C(NC)C#N
Rotational constants A, B, C (GHz): 1.93315, 1.16764, 0.87731
Dipole moment mu (Debye): 3.5721
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1442.2385
Zero-point vibrational energy (Hartree): 0.180928
Internal energy at 0 K (Hartree): -420.410396
Internal energy at 298.15 K (Hartree): -420.399522
Enthalpy at 298.15 K (Hartree): -420.398577
Free energy at 298.15 K (Hartree): -420.446636
Heat capacity at 298.15 K (cal/mol K): 38.523
Atomization energy at 0 K (kcal/mol): -1941.630190183
Atomization energy at 298.15 K (kcal/mol): -1953.470029995
Atomization enthalpy at 298.15 K (kcal/mol): -1965.324302514
Atomization free energy at 298.15 K (kcal/mol): -1801.129042556