Molecule SMILES: CC12OC1C1(CN1)C2=O
Rotational constants A, B, C (GHz): 2.95725, 1.47863, 1.17683
Dipole moment mu (Debye): 4.2345
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1065.9736
Zero-point vibrational energy (Hartree): 0.122578
Internal energy at 0 K (Hartree): -437.828578
Internal energy at 298.15 K (Hartree): -437.820373
Enthalpy at 298.15 K (Hartree): -437.819429
Free energy at 298.15 K (Hartree): -437.86135
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1589.4903371441
Atomization energy at 298.15 K (kcal/mol): -1598.562234757
Atomization enthalpy at 298.15 K (kcal/mol): -1607.45215476
Atomization free energy at 298.15 K (kcal/mol): -1480.2924759821