Molecule SMILES: COCC1COC=N1
Rotational constants A, B, C (GHz): 5.42053, 1.2033, 1.09018
Dipole moment mu (Debye): 1.1952
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1094.4371
Zero-point vibrational energy (Hartree): 0.142929
Internal energy at 0 K (Hartree): -400.996156
Internal energy at 298.15 K (Hartree): -400.988121
Enthalpy at 298.15 K (Hartree): -400.987177
Free energy at 298.15 K (Hartree): -401.029771
Heat capacity at 298.15 K (cal/mol K): 27.758
Atomization energy at 0 K (kcal/mol): -1598.15247138
Atomization energy at 298.15 K (kcal/mol): -1608.2189707581
Atomization enthalpy at 298.15 K (kcal/mol): -1617.702514275
Atomization free energy at 298.15 K (kcal/mol): -1485.2397569381