Molecule SMILES: CC1(OC2CNC12)C=O
Rotational constants A, B, C (GHz): 3.04922, 1.32404, 1.27155
Dipole moment mu (Debye): 2.1787
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1074.5332
Zero-point vibrational energy (Hartree): 0.14619
Internal energy at 0 K (Hartree): -439.044725
Internal energy at 298.15 K (Hartree): -439.036215
Enthalpy at 298.15 K (Hartree): -439.03527
Free energy at 298.15 K (Hartree): -439.078191
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1724.7819050531
Atomization energy at 298.15 K (kcal/mol): -1735.4395179091
Atomization enthalpy at 298.15 K (kcal/mol): -1745.514802413
Atomization free energy at 298.15 K (kcal/mol): -1602.648573365