Molecule SMILES: CCC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.38162, 1.64391, 1.36156
Dipole moment mu (Debye): 3.7393
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1062.1204
Zero-point vibrational energy (Hartree): 0.172147
Internal energy at 0 K (Hartree): -403.129014
Internal energy at 298.15 K (Hartree): -403.120778
Enthalpy at 298.15 K (Hartree): -403.119834
Free energy at 298.15 K (Hartree): -403.161721
Heat capacity at 298.15 K (cal/mol K): 31.871
Atomization energy at 0 K (kcal/mol): -1914.0072440031
Atomization energy at 298.15 K (kcal/mol): -1926.614527322
Atomization enthalpy at 298.15 K (kcal/mol): -1937.876431345
Atomization free energy at 298.15 K (kcal/mol): -1778.282694884