Molecule SMILES: OCC1CC11COC=N1
Rotational constants A, B, C (GHz): 4.1883, 0.96747, 0.89217
Dipole moment mu (Debye): 2.424
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1311.0653
Zero-point vibrational energy (Hartree): 0.147963
Internal energy at 0 K (Hartree): -439.073399
Internal energy at 298.15 K (Hartree): -439.064879
Enthalpy at 298.15 K (Hartree): -439.063935
Free energy at 298.15 K (Hartree): -439.107217
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1742.7750981191
Atomization energy at 298.15 K (kcal/mol): -1753.4264358851
Atomization enthalpy at 298.15 K (kcal/mol): -1763.502347898
Atomization free energy at 298.15 K (kcal/mol): -1620.8626495991