Molecule SMILES: CC1NCC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.93899, 1.42527, 0.99464
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1154.2313
Zero-point vibrational energy (Hartree): 0.136746
Internal energy at 0 K (Hartree): -455.185174
Internal energy at 298.15 K (Hartree): -455.17693
Enthalpy at 298.15 K (Hartree): -455.175986
Free energy at 298.15 K (Hartree): -455.218398
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1664.3107452501
Atomization energy at 298.15 K (kcal/mol): -1674.2460952471
Atomization enthalpy at 298.15 K (kcal/mol): -1683.7290112551
Atomization free energy at 298.15 K (kcal/mol): -1548.402930351