Molecule SMILES: COC1CC11COC1=N
Rotational constants A, B, C (GHz): 2.82585, 1.15338, 1.07146
Dipole moment mu (Debye): 2.1091
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1215.726
Zero-point vibrational energy (Hartree): 0.146708
Internal energy at 0 K (Hartree): -439.051057
Internal energy at 298.15 K (Hartree): -439.042277
Enthalpy at 298.15 K (Hartree): -439.041333
Free energy at 298.15 K (Hartree): -439.084896
Heat capacity at 298.15 K (cal/mol K): 31.993
Atomization energy at 0 K (kcal/mol): -1728.7552920411
Atomization energy at 298.15 K (kcal/mol): -1739.2434774671
Atomization enthalpy at 298.15 K (kcal/mol): -1749.31938948
Atomization free energy at 298.15 K (kcal/mol): -1606.85602121