Molecule SMILES: CN1CC2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.50802, 1.55647, 1.29269
Dipole moment mu (Debye): 3.9592
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1050.8095
Zero-point vibrational energy (Hartree): 0.14741
Internal energy at 0 K (Hartree): -439.05244
Internal energy at 298.15 K (Hartree): -439.044232
Enthalpy at 298.15 K (Hartree): -439.043288
Free energy at 298.15 K (Hartree): -439.084864
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1729.623136988
Atomization energy at 298.15 K (kcal/mol): -1740.4702575621
Atomization enthalpy at 298.15 K (kcal/mol): -1750.546169575
Atomization free energy at 298.15 K (kcal/mol): -1606.835940922