Molecule SMILES: CC12NC(C)(C1O)C2=O
Rotational constants A, B, C (GHz): 1.9842, 1.921, 1.19576
Dipole moment mu (Debye): 1.4188
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1081.3137
Zero-point vibrational energy (Hartree): 0.14594
Internal energy at 0 K (Hartree): -439.045891
Internal energy at 298.15 K (Hartree): -439.036837
Enthalpy at 298.15 K (Hartree): -439.035893
Free energy at 298.15 K (Hartree): -439.07919
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1725.513580547
Atomization energy at 298.15 K (kcal/mol): -1735.829828507
Atomization enthalpy at 298.15 K (kcal/mol): -1745.90574052
Atomization free energy at 298.15 K (kcal/mol): -1603.275454856