Molecule SMILES: COC1C(C)C1OC=N
Rotational constants A, B, C (GHz): 2.26398, 1.20307, 0.96869
Dipole moment mu (Debye): 4.1333
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1323.9777
Zero-point vibrational energy (Hartree): 0.168506
Internal energy at 0 K (Hartree): -440.247572
Internal energy at 298.15 K (Hartree): -440.237392
Enthalpy at 298.15 K (Hartree): -440.236448
Free energy at 298.15 K (Hartree): -440.283251
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1851.7276032621
Atomization energy at 298.15 K (kcal/mol): -1863.1143815761
Atomization enthalpy at 298.15 K (kcal/mol): -1874.376285599
Atomization free energy at 298.15 K (kcal/mol): -1717.611987219