Molecule SMILES: OC1CC2NC2C(O)C1
Rotational constants A, B, C (GHz): 2.45686, 1.45595, 1.02379
Dipole moment mu (Debye): 1.5937
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1177.9072
Zero-point vibrational energy (Hartree): 0.173008
Internal energy at 0 K (Hartree): -440.269217
Internal energy at 298.15 K (Hartree): -440.260864
Enthalpy at 298.15 K (Hartree): -440.25992
Free energy at 298.15 K (Hartree): -440.301895
Heat capacity at 298.15 K (cal/mol K): 33.166
Atomization energy at 0 K (kcal/mol): -1865.3100355671
Atomization energy at 298.15 K (kcal/mol): -1877.8432728241
Atomization enthalpy at 298.15 K (kcal/mol): -1889.105176847
Atomization free energy at 298.15 K (kcal/mol): -1729.311265015