Molecule SMILES: OC12CCCC1OC2=N
Rotational constants A, B, C (GHz): 2.47028, 1.66454, 1.40388
Dipole moment mu (Debye): 1.8251
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1004.2605
Zero-point vibrational energy (Hartree): 0.148747
Internal energy at 0 K (Hartree): -439.103258
Internal energy at 298.15 K (Hartree): -439.095236
Enthalpy at 298.15 K (Hartree): -439.094291
Free energy at 298.15 K (Hartree): -439.135764
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1761.5118893501
Atomization energy at 298.15 K (kcal/mol): -1772.475726598
Atomization enthalpy at 298.15 K (kcal/mol): -1782.551011102
Atomization free energy at 298.15 K (kcal/mol): -1638.7761490221