Molecule SMILES: OCC1COCOC1=N
Rotational constants A, B, C (GHz): 2.93065, 1.32833, 0.96209
Dipole moment mu (Debye): 3.2541
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1189.6835
Zero-point vibrational energy (Hartree): 0.149581
Internal energy at 0 K (Hartree): -476.229088
Internal energy at 298.15 K (Hartree): -476.220966
Enthalpy at 298.15 K (Hartree): -476.220022
Free energy at 298.15 K (Hartree): -476.262201
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1703.7954940571
Atomization energy at 298.15 K (kcal/mol): -1714.695952896
Atomization enthalpy at 298.15 K (kcal/mol): -1724.771864909
Atomization free energy at 298.15 K (kcal/mol): -1581.18462802