Molecule SMILES: COCCOC=N
Rotational constants A, B, C (GHz): 4.44897, 1.56818, 1.23931
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 965.0171
Zero-point vibrational energy (Hartree): 0.135377
Internal energy at 0 K (Hartree): -362.894239
Internal energy at 298.15 K (Hartree): -362.885974
Enthalpy at 298.15 K (Hartree): -362.88503
Free energy at 298.15 K (Hartree): -362.927684
Heat capacity at 298.15 K (cal/mol K): 27.588
Atomization energy at 0 K (kcal/mol): -1438.0466875751
Atomization energy at 298.15 K (kcal/mol): -1447.07967963
Atomization enthalpy at 298.15 K (kcal/mol): -1455.970854651
Atomization free energy at 298.15 K (kcal/mol): -1334.154415008