Molecule SMILES: C1COC=NCC=C1
Rotational constants A, B, C (GHz): 2.72909, 2.54335, 1.47242
Dipole moment mu (Debye): 2.2119
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 858.4269
Zero-point vibrational energy (Hartree): 0.144153
Internal energy at 0 K (Hartree): -363.853658
Internal energy at 298.15 K (Hartree): -363.8466
Enthalpy at 298.15 K (Hartree): -363.845656
Free energy at 298.15 K (Hartree): -363.884718
Heat capacity at 298.15 K (cal/mol K): 27.121
Atomization energy at 0 K (kcal/mol): -1645.409546661
Atomization energy at 298.15 K (kcal/mol): -1656.0897498411
Atomization enthalpy at 298.15 K (kcal/mol): -1665.573293358
Atomization free energy at 298.15 K (kcal/mol): -1531.1495703961