Molecule SMILES: COC1CCN=C1OC
Rotational constants A, B, C (GHz): 1.95375, 1.6546, 0.98428
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1253.1207
Zero-point vibrational energy (Hartree): 0.170811
Internal energy at 0 K (Hartree): -440.289317
Internal energy at 298.15 K (Hartree): -440.279808
Enthalpy at 298.15 K (Hartree): -440.278864
Free energy at 298.15 K (Hartree): -440.324162
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1877.922966467
Atomization energy at 298.15 K (kcal/mol): -1889.7308033201
Atomization enthalpy at 298.15 K (kcal/mol): -1900.992707343
Atomization free energy at 298.15 K (kcal/mol): -1743.2840079181