Molecule SMILES: CC12NC1C1(CO)CC21
Rotational constants A, B, C (GHz): 3.37075, 1.11383, 1.07865
Dipole moment mu (Debye): 1.702
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1232.4913
Zero-point vibrational energy (Hartree): 0.170175
Internal energy at 0 K (Hartree): -403.0625
Internal energy at 298.15 K (Hartree): -403.053725
Enthalpy at 298.15 K (Hartree): -403.05278
Free energy at 298.15 K (Hartree): -403.095733
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1872.269110377
Atomization energy at 298.15 K (kcal/mol): -1884.538166345
Atomization enthalpy at 298.15 K (kcal/mol): -1895.799442859
Atomization free energy at 298.15 K (kcal/mol): -1736.874630992