Molecule SMILES: CCC1OC=NCC=C1
Rotational constants A, B, C (GHz): 3.13114, 1.20482, 0.94663
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1290.1149
Zero-point vibrational energy (Hartree): 0.1714
Internal energy at 0 K (Hartree): -403.153371
Internal energy at 298.15 K (Hartree): -403.144458
Enthalpy at 298.15 K (Hartree): -403.143514
Free energy at 298.15 K (Hartree): -403.187518
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1929.291480716
Atomization energy at 298.15 K (kcal/mol): -1941.473940442
Atomization enthalpy at 298.15 K (kcal/mol): -1952.735844465
Atomization free energy at 298.15 K (kcal/mol): -1794.470544557