Molecule SMILES: OCC1CC11COC1=N
Rotational constants A, B, C (GHz): 2.72148, 1.18998, 1.06855
Dipole moment mu (Debye): 3.9509
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1202.996
Zero-point vibrational energy (Hartree): 0.147432
Internal energy at 0 K (Hartree): -439.059974
Internal energy at 298.15 K (Hartree): -439.051258
Enthalpy at 298.15 K (Hartree): -439.050314
Free energy at 298.15 K (Hartree): -439.093684
Heat capacity at 298.15 K (cal/mol K): 32.2
Atomization energy at 0 K (kcal/mol): -1734.3507897941
Atomization energy at 298.15 K (kcal/mol): -1744.8791357961
Atomization enthalpy at 298.15 K (kcal/mol): -1754.955047809
Atomization free energy at 298.15 K (kcal/mol): -1612.370570302