Molecule SMILES: COCC1CCOC=N1
Rotational constants A, B, C (GHz): 3.93481, 0.92855, 0.81798
Dipole moment mu (Debye): 1.7511
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1430.5473
Zero-point vibrational energy (Hartree): 0.171899
Internal energy at 0 K (Hartree): -440.285727
Internal energy at 298.15 K (Hartree): -440.276733
Enthalpy at 298.15 K (Hartree): -440.275789
Free energy at 298.15 K (Hartree): -440.320383
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1875.6702091571
Atomization energy at 298.15 K (kcal/mol): -1887.801213145
Atomization enthalpy at 298.15 K (kcal/mol): -1899.063117168
Atomization free energy at 298.15 K (kcal/mol): -1740.9126514071