Molecule SMILES: CC(=O)C1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.70126, 1.34723, 1.09689
Dipole moment mu (Debye): 3.2424
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1157.7728
Zero-point vibrational energy (Hartree): 0.145714
Internal energy at 0 K (Hartree): -439.050124
Internal energy at 298.15 K (Hartree): -439.041018
Enthalpy at 298.15 K (Hartree): -439.040074
Free energy at 298.15 K (Hartree): -439.084545
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1728.1698261441
Atomization energy at 298.15 K (kcal/mol): -1738.453443636
Atomization enthalpy at 298.15 K (kcal/mol): -1748.529355649
Atomization free energy at 298.15 K (kcal/mol): -1606.635765551