Molecule SMILES: COC1CCN=COC1
Rotational constants A, B, C (GHz): 3.14786, 1.14212, 0.89562
Dipole moment mu (Debye): 2.0822
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1316.1452
Zero-point vibrational energy (Hartree): 0.171633
Internal energy at 0 K (Hartree): -440.275413
Internal energy at 298.15 K (Hartree): -440.266416
Enthalpy at 298.15 K (Hartree): -440.265472
Free energy at 298.15 K (Hartree): -440.309694
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1869.1980813311
Atomization energy at 298.15 K (kcal/mol): -1881.327202792
Atomization enthalpy at 298.15 K (kcal/mol): -1892.589106815
Atomization free energy at 298.15 K (kcal/mol): -1734.205207706