Molecule SMILES: OCC12CC(C1)OC2=N
Rotational constants A, B, C (GHz): 2.68564, 1.66472, 1.2747
Dipole moment mu (Debye): 3.2466
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1016.9025
Zero-point vibrational energy (Hartree): 0.149782
Internal energy at 0 K (Hartree): -439.07709
Internal energy at 298.15 K (Hartree): -439.069651
Enthalpy at 298.15 K (Hartree): -439.068707
Free energy at 298.15 K (Hartree): -439.108878
Heat capacity at 298.15 K (cal/mol K): 29.796
Atomization energy at 0 K (kcal/mol): -1745.0912338381
Atomization energy at 298.15 K (kcal/mol): -1756.4209088331
Atomization enthalpy at 298.15 K (kcal/mol): -1766.496820846
Atomization free energy at 298.15 K (kcal/mol): -1621.9049420481