Molecule SMILES: CC1COC=NCC=C1
Rotational constants A, B, C (GHz): 2.56161, 1.4742, 1.07524
Dipole moment mu (Debye): 2.5097
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1173.3973
Zero-point vibrational energy (Hartree): 0.17262
Internal energy at 0 K (Hartree): -403.144759
Internal energy at 298.15 K (Hartree): -403.136232
Enthalpy at 298.15 K (Hartree): -403.135288
Free energy at 298.15 K (Hartree): -403.177979
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1923.8873732081
Atomization energy at 298.15 K (kcal/mol): -1936.312051408
Atomization enthalpy at 298.15 K (kcal/mol): -1947.573955431
Atomization free energy at 298.15 K (kcal/mol): -1788.484736206