Molecule SMILES: OCC1CC2COC2=N1
Rotational constants A, B, C (GHz): 4.24435, 1.0667, 0.91823
Dipole moment mu (Debye): 4.3495
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1259.0466
Zero-point vibrational energy (Hartree): 0.149328
Internal energy at 0 K (Hartree): -439.05792
Internal energy at 298.15 K (Hartree): -439.050178
Enthalpy at 298.15 K (Hartree): -439.049234
Free energy at 298.15 K (Hartree): -439.090412
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1733.0618863081
Atomization energy at 298.15 K (kcal/mol): -1744.2014260761
Atomization enthalpy at 298.15 K (kcal/mol): -1754.277338089
Atomization free energy at 298.15 K (kcal/mol): -1610.3173608541