Molecule SMILES: COCCC1COC1=N
Rotational constants A, B, C (GHz): 3.78912, 0.75855, 0.66167
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1698.8495
Zero-point vibrational energy (Hartree): 0.170146
Internal energy at 0 K (Hartree): -440.271507
Internal energy at 298.15 K (Hartree): -440.261825
Enthalpy at 298.15 K (Hartree): -440.26088
Free energy at 298.15 K (Hartree): -440.307306
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1866.7470311771
Atomization energy at 298.15 K (kcal/mol): -1878.446308973
Atomization enthalpy at 298.15 K (kcal/mol): -1889.707585487
Atomization free energy at 298.15 K (kcal/mol): -1732.706716214