Molecule SMILES: CC(O)CC1NC1C#N
Rotational constants A, B, C (GHz): 2.94753, 0.92272, 0.84571
Dipole moment mu (Debye): 5.1974
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1435.7733
Zero-point vibrational energy (Hartree): 0.158857
Internal energy at 0 K (Hartree): -419.194994
Internal energy at 298.15 K (Hartree): -419.185594
Enthalpy at 298.15 K (Hartree): -419.18465
Free energy at 298.15 K (Hartree): -419.22974
Heat capacity at 298.15 K (cal/mol K): 34.594
Atomization energy at 0 K (kcal/mol): -1806.806116479
Atomization energy at 298.15 K (kcal/mol): -1817.7937990691
Atomization enthalpy at 298.15 K (kcal/mol): -1828.462707087
Atomization free energy at 298.15 K (kcal/mol): -1678.7384321781