Molecule SMILES: CC1C2NC(=O)COC12
Rotational constants A, B, C (GHz): 2.94142, 1.40153, 1.2288
Dipole moment mu (Debye): 3.5502
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1075.1296
Zero-point vibrational energy (Hartree): 0.148957
Internal energy at 0 K (Hartree): -439.102501
Internal energy at 298.15 K (Hartree): -439.094398
Enthalpy at 298.15 K (Hartree): -439.093454
Free energy at 298.15 K (Hartree): -439.135291
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1761.0368650371
Atomization energy at 298.15 K (kcal/mol): -1771.9498740561
Atomization enthalpy at 298.15 K (kcal/mol): -1782.025786069
Atomization free energy at 298.15 K (kcal/mol): -1638.479337265