Molecule SMILES: CN1C(CC1=O)C1CN1
Rotational constants A, B, C (GHz): 3.37475, 1.07679, 0.86713
Dipole moment mu (Debye): 3.4479
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1328.7231
Zero-point vibrational energy (Hartree): 0.159596
Internal energy at 0 K (Hartree): -419.201192
Internal energy at 298.15 K (Hartree): -419.192169
Enthalpy at 298.15 K (Hartree): -419.191225
Free energy at 298.15 K (Hartree): -419.235654
Heat capacity at 298.15 K (cal/mol K): 32.43
Atomization energy at 0 K (kcal/mol): -1810.695417261
Atomization energy at 298.15 K (kcal/mol): -1821.919670744
Atomization enthalpy at 298.15 K (kcal/mol): -1832.588578762
Atomization free energy at 298.15 K (kcal/mol): -1682.449520404