Molecule SMILES: CC(O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.55225, 2.07707, 1.37069
Dipole moment mu (Debye): 2.6488
Isotropic polarizability alpha (Bohr^3): 65
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 928.5134
Zero-point vibrational energy (Hartree): 0.140476
Internal energy at 0 K (Hartree): -400.981988
Internal energy at 298.15 K (Hartree): -400.973376
Enthalpy at 298.15 K (Hartree): -400.972432
Free energy at 298.15 K (Hartree): -401.014849
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1589.2619238681
Atomization energy at 298.15 K (kcal/mol): -1598.966350553
Atomization enthalpy at 298.15 K (kcal/mol): -1608.44989407
Atomization free energy at 298.15 K (kcal/mol): -1475.87606764