Molecule SMILES: C1C2(N1)CN(C2)CC=O
Rotational constants A, B, C (GHz): 5.57736, 0.74458, 0.71355
Dipole moment mu (Debye): 2.1005
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1577.4674
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -419.150341
Internal energy at 298.15 K (Hartree): -419.141425
Enthalpy at 298.15 K (Hartree): -419.140481
Free energy at 298.15 K (Hartree): -419.185132
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1778.7859571021
Atomization energy at 298.15 K (kcal/mol): -1790.077354048
Atomization enthalpy at 298.15 K (kcal/mol): -1800.746262066
Atomization free energy at 298.15 K (kcal/mol): -1650.746510706