Molecule SMILES: CCOC1CCOC1=N
Rotational constants A, B, C (GHz): 2.66704, 1.16491, 0.95442
Dipole moment mu (Debye): 2.0321
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1322.3989
Zero-point vibrational energy (Hartree): 0.171361
Internal energy at 0 K (Hartree): -440.301619
Internal energy at 298.15 K (Hartree): -440.292488
Enthalpy at 298.15 K (Hartree): -440.291544
Free energy at 298.15 K (Hartree): -440.336228
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1885.6425821851
Atomization energy at 298.15 K (kcal/mol): -1897.6876174401
Atomization enthalpy at 298.15 K (kcal/mol): -1908.949521463
Atomization free energy at 298.15 K (kcal/mol): -1750.8555315121