Molecule SMILES: CC1C2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.7867, 1.8653, 1.77923
Dipole moment mu (Debye): 4.7459
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 799.4153
Zero-point vibrational energy (Hartree): 0.120068
Internal energy at 0 K (Hartree): -399.83216
Internal energy at 298.15 K (Hartree): -399.825188
Enthalpy at 298.15 K (Hartree): -399.824244
Free energy at 298.15 K (Hartree): -399.863421
Heat capacity at 298.15 K (cal/mol K): 26.084
Atomization energy at 0 K (kcal/mol): -1495.58612533
Atomization energy at 298.15 K (kcal/mol): -1504.5425612871
Atomization enthalpy at 298.15 K (kcal/mol): -1512.8401127941
Atomization free energy at 298.15 K (kcal/mol): -1394.567216474