Molecule SMILES: CC1C2C1C1(CO)CN21
Rotational constants A, B, C (GHz): 4.61293, 1.03239, 0.96809
Dipole moment mu (Debye): 2.6546
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1287.3339
Zero-point vibrational energy (Hartree): 0.17075
Internal energy at 0 K (Hartree): -403.058401
Internal energy at 298.15 K (Hartree): -403.049924
Enthalpy at 298.15 K (Hartree): -403.04898
Free energy at 298.15 K (Hartree): -403.091125
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1869.6969509861
Atomization energy at 298.15 K (kcal/mol): -1882.1530046361
Atomization enthalpy at 298.15 K (kcal/mol): -1893.414908659
Atomization free energy at 298.15 K (kcal/mol): -1733.9830695201