Molecule SMILES: CCN=C1OCC1C#C
Rotational constants A, B, C (GHz): 2.66794, 1.03142, 0.80916
Dipole moment mu (Debye): 1.747
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1454.3779
Zero-point vibrational energy (Hartree): 0.145729
Internal energy at 0 K (Hartree): -401.90762
Internal energy at 298.15 K (Hartree): -401.89813
Enthalpy at 298.15 K (Hartree): -401.897186
Free energy at 298.15 K (Hartree): -401.943194
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1775.423136371
Atomization energy at 298.15 K (kcal/mol): -1785.466417916
Atomization enthalpy at 298.15 K (kcal/mol): -1795.542329929
Atomization free energy at 298.15 K (kcal/mol): -1654.868617327