Molecule SMILES: CC1CNC(=O)OC=N1
Rotational constants A, B, C (GHz): 3.52354, 1.25436, 0.97561
Dipole moment mu (Debye): 3.8891
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1184.5486
Zero-point vibrational energy (Hartree): 0.137074
Internal energy at 0 K (Hartree): -455.191257
Internal energy at 298.15 K (Hartree): -455.182922
Enthalpy at 298.15 K (Hartree): -455.181978
Free energy at 298.15 K (Hartree): -455.224737
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1668.1278824971
Atomization energy at 298.15 K (kcal/mol): -1678.0061291751
Atomization enthalpy at 298.15 K (kcal/mol): -1687.489045183
Atomization free energy at 298.15 K (kcal/mol): -1552.380709902