Molecule SMILES: COC1CCN=C(C)O1
Rotational constants A, B, C (GHz): 2.58668, 1.31503, 0.91785
Dipole moment mu (Debye): 1.7683
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1304.2799
Zero-point vibrational energy (Hartree): 0.17059
Internal energy at 0 K (Hartree): -440.308749
Internal energy at 298.15 K (Hartree): -440.299435
Enthalpy at 298.15 K (Hartree): -440.298491
Free energy at 298.15 K (Hartree): -440.343158
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -1890.116721355
Atomization energy at 298.15 K (kcal/mol): -1902.0469224631
Atomization enthalpy at 298.15 K (kcal/mol): -1913.308826486
Atomization free energy at 298.15 K (kcal/mol): -1755.2041688821