Molecule SMILES: CC1OC=NCC=C1
Rotational constants A, B, C (GHz): 3.5212, 1.9573, 1.35984
Dipole moment mu (Debye): 2.1958
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 917.1716
Zero-point vibrational energy (Hartree): 0.142991
Internal energy at 0 K (Hartree): -363.864562
Internal energy at 298.15 K (Hartree): -363.857015
Enthalpy at 298.15 K (Hartree): -363.856071
Free energy at 298.15 K (Hartree): -363.896667
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1652.251904797
Atomization energy at 298.15 K (kcal/mol): -1662.625256076
Atomization enthalpy at 298.15 K (kcal/mol): -1672.108799593
Atomization free energy at 298.15 K (kcal/mol): -1538.647675437