Molecule SMILES: CC(CO)NC(C)C#N
Rotational constants A, B, C (GHz): 2.59089, 0.87511, 0.79334
Dipole moment mu (Debye): 5.0519
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1544.0993
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -420.405802
Internal energy at 298.15 K (Hartree): -420.394969
Enthalpy at 298.15 K (Hartree): -420.394024
Free energy at 298.15 K (Hartree): -420.442544
Heat capacity at 298.15 K (cal/mol K): 38.711
Atomization energy at 0 K (kcal/mol): -1938.747413837
Atomization energy at 298.15 K (kcal/mol): -1950.612981518
Atomization enthalpy at 298.15 K (kcal/mol): -1962.467254037
Atomization free energy at 298.15 K (kcal/mol): -1798.561275728