Molecule SMILES: OC1CCOC=NCC1
Rotational constants A, B, C (GHz): 2.4235, 1.50159, 1.03569
Dipole moment mu (Debye): 2.8845
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1169.3949
Zero-point vibrational energy (Hartree): 0.172263
Internal energy at 0 K (Hartree): -440.280118
Internal energy at 298.15 K (Hartree): -440.271599
Enthalpy at 298.15 K (Hartree): -440.270655
Free energy at 298.15 K (Hartree): -440.313038
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1872.1505111761
Atomization energy at 298.15 K (kcal/mol): -1884.579581939
Atomization enthalpy at 298.15 K (kcal/mol): -1895.841485962
Atomization free energy at 298.15 K (kcal/mol): -1736.3035978021