Molecule SMILES: CCCC1(O)COC1=N
Rotational constants A, B, C (GHz): 2.62912, 1.05713, 0.96667
Dipole moment mu (Debye): 1.2292
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1353.324
Zero-point vibrational energy (Hartree): 0.16936
Internal energy at 0 K (Hartree): -440.286765
Internal energy at 298.15 K (Hartree): -440.276886
Enthalpy at 298.15 K (Hartree): -440.275942
Free energy at 298.15 K (Hartree): -440.321889
Heat capacity at 298.15 K (cal/mol K): 35.718
Atomization energy at 0 K (kcal/mol): -1876.3215634991
Atomization energy at 298.15 K (kcal/mol): -1887.897222022
Atomization enthalpy at 298.15 K (kcal/mol): -1899.159126045
Atomization free energy at 298.15 K (kcal/mol): -1741.857679961