Molecule SMILES: O=CCCC1COC=N1
Rotational constants A, B, C (GHz): 5.56016, 0.68421, 0.64533
Dipole moment mu (Debye): 3.0605
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1668.7617
Zero-point vibrational energy (Hartree): 0.147543
Internal energy at 0 K (Hartree): -439.108117
Internal energy at 298.15 K (Hartree): -439.099273
Enthalpy at 298.15 K (Hartree): -439.098329
Free energy at 298.15 K (Hartree): -439.143538
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1764.5609555811
Atomization energy at 298.15 K (kcal/mol): -1775.0089804311
Atomization enthalpy at 298.15 K (kcal/mol): -1785.084892444
Atomization free energy at 298.15 K (kcal/mol): -1643.654403988