Molecule SMILES: CCCC1CCOC1=N
Rotational constants A, B, C (GHz): 2.73218, 1.03605, 0.86161
Dipole moment mu (Debye): 2.8649
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1451.8187
Zero-point vibrational energy (Hartree): 0.195334
Internal energy at 0 K (Hartree): -404.382488
Internal energy at 298.15 K (Hartree): -404.373051
Enthalpy at 298.15 K (Hartree): -404.372107
Free energy at 298.15 K (Hartree): -404.417408
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -2072.7218403551
Atomization energy at 298.15 K (kcal/mol): -2086.3525908531
Atomization enthalpy at 298.15 K (kcal/mol): -2098.800486886
Atomization free energy at 298.15 K (kcal/mol): -1925.0150068811