Molecule SMILES: COCC1OCOC1=N
Rotational constants A, B, C (GHz): 3.30642, 1.00916, 0.80622
Dipole moment mu (Debye): 0.9601
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1411.1936
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -476.218311
Internal energy at 298.15 K (Hartree): -476.209343
Enthalpy at 298.15 K (Hartree): -476.208399
Free energy at 298.15 K (Hartree): -476.252967
Heat capacity at 298.15 K (cal/mol K): 31.456
Atomization energy at 0 K (kcal/mol): -1697.0328295641
Atomization energy at 298.15 K (kcal/mol): -1707.402415789
Atomization enthalpy at 298.15 K (kcal/mol): -1717.478327802
Atomization free energy at 298.15 K (kcal/mol): -1575.3902099141