Molecule SMILES: CC(O)C(N)C(N)C#N
Rotational constants A, B, C (GHz): 2.72971, 1.08173, 0.81777
Dipole moment mu (Debye): 2.4181
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1395.6605
Zero-point vibrational energy (Hartree): 0.170813
Internal energy at 0 K (Hartree): -436.464851
Internal energy at 298.15 K (Hartree): -436.454508
Enthalpy at 298.15 K (Hartree): -436.453564
Free energy at 298.15 K (Hartree): -436.500072
Heat capacity at 298.15 K (cal/mol K): 38.112
Atomization energy at 0 K (kcal/mol): -1827.1970214341
Atomization energy at 298.15 K (kcal/mol): -1838.480888272
Atomization enthalpy at 298.15 K (kcal/mol): -1849.742792295
Atomization free energy at 298.15 K (kcal/mol): -1692.433816103