Molecule SMILES: Cc1c(oc(n1)CN)C
Rotational constants A, B, C (GHz): 3.14164, 1.11173, 0.83741
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1396.8671
Zero-point vibrational energy (Hartree): 0.159165
Internal energy at 0 K (Hartree): -419.255264
Internal energy at 298.15 K (Hartree): -419.245455
Enthalpy at 298.15 K (Hartree): -419.244511
Free energy at 298.15 K (Hartree): -419.290634
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1844.6260839091
Atomization energy at 298.15 K (kcal/mol): -1855.3571153181
Atomization enthalpy at 298.15 K (kcal/mol): -1866.026023336
Atomization free energy at 298.15 K (kcal/mol): -1716.9499652241