Molecule SMILES: CC1=COC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.59393, 0.93832, 0.8574
Dipole moment mu (Debye): 1.9056
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1374.7358
Zero-point vibrational energy (Hartree): 0.148757
Internal energy at 0 K (Hartree): -401.956415
Internal energy at 298.15 K (Hartree): -401.948105
Enthalpy at 298.15 K (Hartree): -401.947161
Free energy at 298.15 K (Hartree): -401.98983
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1806.0424380261
Atomization energy at 298.15 K (kcal/mol): -1816.826180191
Atomization enthalpy at 298.15 K (kcal/mol): -1826.902092204
Atomization free energy at 298.15 K (kcal/mol): -1684.133127051