Molecule SMILES: CCCCOC(=N)OC
Rotational constants A, B, C (GHz): 6.64123, 0.52674, 0.49556
Dipole moment mu (Debye): 1.1072
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 2276.6469
Zero-point vibrational energy (Hartree): 0.192353
Internal energy at 0 K (Hartree): -441.499795
Internal energy at 298.15 K (Hartree): -441.488828
Enthalpy at 298.15 K (Hartree): -441.487884
Free energy at 298.15 K (Hartree): -441.537116
Heat capacity at 298.15 K (cal/mol K): 37.904
Atomization energy at 0 K (kcal/mol): -2009.6571858551
Atomization energy at 298.15 K (kcal/mol): -2022.327220074
Atomization enthalpy at 298.15 K (kcal/mol): -2034.7751161071
Atomization free energy at 298.15 K (kcal/mol): -1863.2009778181