Molecule SMILES: COC1C2OC1C21CN1
Rotational constants A, B, C (GHz): 4.26773, 1.08197, 0.99392
Dipole moment mu (Debye): 3.5913
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1234.7841
Zero-point vibrational energy (Hartree): 0.146292
Internal energy at 0 K (Hartree): -438.952066
Internal energy at 298.15 K (Hartree): -438.943851
Enthalpy at 298.15 K (Hartree): -438.942907
Free energy at 298.15 K (Hartree): -438.985094
Heat capacity at 298.15 K (cal/mol K): 30.966
Atomization energy at 0 K (kcal/mol): -1666.6375486221
Atomization energy at 298.15 K (kcal/mol): -1677.480276633
Atomization enthalpy at 298.15 K (kcal/mol): -1687.556188646
Atomization free energy at 298.15 K (kcal/mol): -1544.229367992