Molecule SMILES: CC1(O)C2CCN2C1=O
Rotational constants A, B, C (GHz): 2.39171, 1.65073, 1.33558
Dipole moment mu (Debye): 2.9419
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1033.388
Zero-point vibrational energy (Hartree): 0.14679
Internal energy at 0 K (Hartree): -439.070194
Internal energy at 298.15 K (Hartree): -439.061565
Enthalpy at 298.15 K (Hartree): -439.060621
Free energy at 298.15 K (Hartree): -439.103283
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1740.7639317741
Atomization energy at 298.15 K (kcal/mol): -1751.346871059
Atomization enthalpy at 298.15 K (kcal/mol): -1761.422783072
Atomization free energy at 298.15 K (kcal/mol): -1618.394029193