Molecule SMILES: CN1C2C(=O)CC12CO
Rotational constants A, B, C (GHz): 2.79419, 1.24184, 1.04366
Dipole moment mu (Debye): 2.1395
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1186.5705
Zero-point vibrational energy (Hartree): 0.145881
Internal energy at 0 K (Hartree): -439.045784
Internal energy at 298.15 K (Hartree): -439.036761
Enthalpy at 298.15 K (Hartree): -439.035817
Free energy at 298.15 K (Hartree): -439.079913
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1725.4464370841
Atomization energy at 298.15 K (kcal/mol): -1735.782137823
Atomization enthalpy at 298.15 K (kcal/mol): -1745.858049836
Atomization free energy at 298.15 K (kcal/mol): -1603.729143863