Molecule SMILES: OC1CCCOC1=N
Rotational constants A, B, C (GHz): 3.02384, 2.14561, 1.33627
Dipole moment mu (Debye): 3.2454
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 905.8709
Zero-point vibrational energy (Hartree): 0.144177
Internal energy at 0 K (Hartree): -401.020462
Internal energy at 298.15 K (Hartree): -401.013209
Enthalpy at 298.15 K (Hartree): -401.012265
Free energy at 298.15 K (Hartree): -401.051905
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1613.4047051341
Atomization energy at 298.15 K (kcal/mol): -1623.9619165501
Atomization enthalpy at 298.15 K (kcal/mol): -1633.445460067
Atomization free energy at 298.15 K (kcal/mol): -1499.129041144