Molecule SMILES: CC12NC1(CO)C1OC21
Rotational constants A, B, C (GHz): 2.50756, 1.4808, 1.17451
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1101.2194
Zero-point vibrational energy (Hartree): 0.146706
Internal energy at 0 K (Hartree): -439.006959
Internal energy at 298.15 K (Hartree): -438.998433
Enthalpy at 298.15 K (Hartree): -438.997489
Free energy at 298.15 K (Hartree): -439.040242
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1701.083400159
Atomization energy at 298.15 K (kcal/mol): -1711.730972871
Atomization enthalpy at 298.15 K (kcal/mol): -1721.806884884
Atomization free energy at 298.15 K (kcal/mol): -1578.835234324