Molecule SMILES: OC1COC1COC=N
Rotational constants A, B, C (GHz): 3.72646, 0.90846, 0.79078
Dipole moment mu (Debye): 5.6882
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1431.2525
Zero-point vibrational energy (Hartree): 0.146163
Internal energy at 0 K (Hartree): -476.183961
Internal energy at 298.15 K (Hartree): -476.174465
Enthalpy at 298.15 K (Hartree): -476.17352
Free energy at 298.15 K (Hartree): -476.219847
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1675.4778954141
Atomization energy at 298.15 K (kcal/mol): -1685.516156887
Atomization enthalpy at 298.15 K (kcal/mol): -1695.591441391
Atomization free energy at 298.15 K (kcal/mol): -1554.607111834