Molecule SMILES: CC(=O)OC1CC2NC12
Rotational constants A, B, C (GHz): 3.80729, 1.05397, 1.00394
Dipole moment mu (Debye): 1.5598
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1254.8172
Zero-point vibrational energy (Hartree): 0.146834
Internal energy at 0 K (Hartree): -439.073677
Internal energy at 298.15 K (Hartree): -439.064965
Enthalpy at 298.15 K (Hartree): -439.064021
Free energy at 298.15 K (Hartree): -439.108377
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1742.949545621
Atomization energy at 298.15 K (kcal/mol): -1753.480401659
Atomization enthalpy at 298.15 K (kcal/mol): -1763.556313672
Atomization free energy at 298.15 K (kcal/mol): -1621.5905600391