Molecule SMILES: OCCCCOC=N
Rotational constants A, B, C (GHz): 14.7182, 0.53659, 0.52448
Dipole moment mu (Debye): 2.5249
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 2023.0835
Zero-point vibrational energy (Hartree): 0.163712
Internal energy at 0 K (Hartree): -402.189518
Internal energy at 298.15 K (Hartree): -402.179458
Enthalpy at 298.15 K (Hartree): -402.178514
Free energy at 298.15 K (Hartree): -402.226475
Heat capacity at 298.15 K (cal/mol K): 33.182
Atomization energy at 0 K (kcal/mol): -1719.1462467241
Atomization energy at 298.15 K (kcal/mol): -1729.7191458651
Atomization enthalpy at 298.15 K (kcal/mol): -1740.388681392
Atomization free energy at 298.15 K (kcal/mol): -1594.959705588