Molecule SMILES: O=CC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.06376, 2.06932, 2.01093
Dipole moment mu (Debye): 1.7059
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 676.247
Zero-point vibrational energy (Hartree): 0.114069
Internal energy at 0 K (Hartree): -324.495988
Internal energy at 298.15 K (Hartree): -324.489969
Enthalpy at 298.15 K (Hartree): -324.489025
Free energy at 298.15 K (Hartree): -324.526253
Heat capacity at 298.15 K (cal/mol K): 22.096
Atomization energy at 0 K (kcal/mol): -1325.1590734931
Atomization energy at 298.15 K (kcal/mol): -1333.824972783
Atomization enthalpy at 298.15 K (kcal/mol): -1341.530155794
Atomization free energy at 298.15 K (kcal/mol): -1232.89830775