Molecule SMILES: C1CC1N=C1OCC=C1
Rotational constants A, B, C (GHz): 5.4297, 0.88352, 0.8126
Dipole moment mu (Debye): 2.663
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1436.8563
Zero-point vibrational energy (Hartree): 0.148504
Internal energy at 0 K (Hartree): -401.953962
Internal energy at 298.15 K (Hartree): -401.946014
Enthalpy at 298.15 K (Hartree): -401.94507
Free energy at 298.15 K (Hartree): -401.987252
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1804.503158449
Atomization energy at 298.15 K (kcal/mol): -1815.514058872
Atomization enthalpy at 298.15 K (kcal/mol): -1825.589970885
Atomization free energy at 298.15 K (kcal/mol): -1682.515408849