Molecule SMILES: CC12CN1C1C(O)C1C2
Rotational constants A, B, C (GHz): 3.20827, 1.42006, 1.31665
Dipole moment mu (Debye): 2.5972
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1063.881
Zero-point vibrational energy (Hartree): 0.171718
Internal energy at 0 K (Hartree): -403.102864
Internal energy at 298.15 K (Hartree): -403.094763
Enthalpy at 298.15 K (Hartree): -403.093819
Free energy at 298.15 K (Hartree): -403.134912
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1897.597883653
Atomization energy at 298.15 K (kcal/mol): -1910.2898806871
Atomization enthalpy at 298.15 K (kcal/mol): -1921.55178471
Atomization free energy at 298.15 K (kcal/mol): -1761.459806103