Molecule SMILES: N=C1OCC2=CCOC12
Rotational constants A, B, C (GHz): 2.95139, 1.71355, 1.16667
Dipole moment mu (Debye): 4.2458
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1015.3957
Zero-point vibrational energy (Hartree): 0.126194
Internal energy at 0 K (Hartree): -437.885913
Internal energy at 298.15 K (Hartree): -437.878801
Enthalpy at 298.15 K (Hartree): -437.877857
Free energy at 298.15 K (Hartree): -437.91779
Heat capacity at 298.15 K (cal/mol K): 27.096
Atomization energy at 0 K (kcal/mol): -1625.4685656591
Atomization energy at 298.15 K (kcal/mol): -1635.226330609
Atomization enthalpy at 298.15 K (kcal/mol): -1644.116250612
Atomization free energy at 298.15 K (kcal/mol): -1515.7090839421