Molecule SMILES: CCCC1COC=N1
Rotational constants A, B, C (GHz): 5.64281, 1.04011, 0.9483
Dipole moment mu (Debye): 1.3759
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1264.3111
Zero-point vibrational energy (Hartree): 0.166546
Internal energy at 0 K (Hartree): -365.085284
Internal energy at 298.15 K (Hartree): -365.077007
Enthalpy at 298.15 K (Hartree): -365.076063
Free energy at 298.15 K (Hartree): -365.118862
Heat capacity at 298.15 K (cal/mol K): 29.558
Atomization energy at 0 K (kcal/mol): -1790.4143263811
Atomization energy at 298.15 K (kcal/mol): -1802.106701578
Atomization enthalpy at 298.15 K (kcal/mol): -1812.776237105
Atomization free energy at 298.15 K (kcal/mol): -1664.363456006