Molecule SMILES: NC1(CCO)COC1=N
Rotational constants A, B, C (GHz): 2.56744, 1.06077, 0.97435
Dipole moment mu (Debye): 3.2168
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1305.855
Zero-point vibrational energy (Hartree): 0.158756
Internal energy at 0 K (Hartree): -456.324148
Internal energy at 298.15 K (Hartree): -456.314493
Enthalpy at 298.15 K (Hartree): -456.313549
Free energy at 298.15 K (Hartree): -456.35895
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -1751.175561102
Atomization energy at 298.15 K (kcal/mol): -1762.002601388
Atomization enthalpy at 298.15 K (kcal/mol): -1772.6715094061
Atomization free energy at 298.15 K (kcal/mol): -1622.886993633