Molecule SMILES: CCC1OC2=NCCC12
Rotational constants A, B, C (GHz): 3.60664, 1.15341, 1.03617
Dipole moment mu (Debye): 3.6884
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1244.5867
Zero-point vibrational energy (Hartree): 0.172191
Internal energy at 0 K (Hartree): -403.136757
Internal energy at 298.15 K (Hartree): -403.128507
Enthalpy at 298.15 K (Hartree): -403.127563
Free energy at 298.15 K (Hartree): -403.169781
Heat capacity at 298.15 K (cal/mol K): 31.607
Atomization energy at 0 K (kcal/mol): -1918.86604619
Atomization energy at 298.15 K (kcal/mol): -1931.464544383
Atomization enthalpy at 298.15 K (kcal/mol): -1942.726448406
Atomization free energy at 298.15 K (kcal/mol): -1783.340417424