Molecule SMILES: CC12NC1CC(=O)C2O
Rotational constants A, B, C (GHz): 2.50969, 1.68071, 1.20188
Dipole moment mu (Debye): 4.3962
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1055.5127
Zero-point vibrational energy (Hartree): 0.147028
Internal energy at 0 K (Hartree): -439.090985
Internal energy at 298.15 K (Hartree): -439.082331
Enthalpy at 298.15 K (Hartree): -439.081387
Free energy at 298.15 K (Hartree): -439.124622
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1753.810471393
Atomization energy at 298.15 K (kcal/mol): -1764.3777229531
Atomization enthalpy at 298.15 K (kcal/mol): -1774.453634966
Atomization free energy at 298.15 K (kcal/mol): -1631.784443744