Molecule SMILES: CC1COC1=NCCO
Rotational constants A, B, C (GHz): 3.37468, 0.83682, 0.71392
Dipole moment mu (Debye): 4.1907
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1613.9722
Zero-point vibrational energy (Hartree): 0.170299
Internal energy at 0 K (Hartree): -440.280154
Internal energy at 298.15 K (Hartree): -440.270467
Enthalpy at 298.15 K (Hartree): -440.269523
Free energy at 298.15 K (Hartree): -440.316044
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1872.1731015
Atomization energy at 298.15 K (kcal/mol): -1883.869241751
Atomization enthalpy at 298.15 K (kcal/mol): -1895.131145774
Atomization free energy at 298.15 K (kcal/mol): -1738.189889856