Molecule SMILES: OC1CCCOC=NC1
Rotational constants A, B, C (GHz): 2.49017, 1.46664, 1.03886
Dipole moment mu (Debye): 1.5352
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1173.2231
Zero-point vibrational energy (Hartree): 0.172382
Internal energy at 0 K (Hartree): -440.2812
Internal energy at 298.15 K (Hartree): -440.272696
Enthalpy at 298.15 K (Hartree): -440.271752
Free energy at 298.15 K (Hartree): -440.31404
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1872.8294759141
Atomization energy at 298.15 K (kcal/mol): -1885.267959312
Atomization enthalpy at 298.15 K (kcal/mol): -1896.529863335
Atomization free energy at 298.15 K (kcal/mol): -1736.93236182