Molecule SMILES: CCOc1cnc(o1)C
Rotational constants A, B, C (GHz): 4.5091, 0.89336, 0.77068
Dipole moment mu (Debye): 2.7083
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1504.0224
Zero-point vibrational energy (Hartree): 0.146552
Internal energy at 0 K (Hartree): -439.122413
Internal energy at 298.15 K (Hartree): -439.113155
Enthalpy at 298.15 K (Hartree): -439.112211
Free energy at 298.15 K (Hartree): -439.157853
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1773.531824245
Atomization energy at 298.15 K (kcal/mol): -1783.720060369
Atomization enthalpy at 298.15 K (kcal/mol): -1793.795972382
Atomization free energy at 298.15 K (kcal/mol): -1652.637195323