Molecule SMILES: OC1COC(=N)C=CC1
Rotational constants A, B, C (GHz): 3.11849, 1.25891, 0.93944
Dipole moment mu (Debye): 2.7751
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1218.5058
Zero-point vibrational energy (Hartree): 0.149066
Internal energy at 0 K (Hartree): -439.094437
Internal energy at 298.15 K (Hartree): -439.086207
Enthalpy at 298.15 K (Hartree): -439.085263
Free energy at 298.15 K (Hartree): -439.127401
Heat capacity at 298.15 K (cal/mol K): 31.477
Atomization energy at 0 K (kcal/mol): -1755.9766324611
Atomization energy at 298.15 K (kcal/mol): -1766.809947837
Atomization enthalpy at 298.15 K (kcal/mol): -1776.88585985
Atomization free energy at 298.15 K (kcal/mol): -1633.528291255