Molecule SMILES: CCOc1cn(cn1)C
Rotational constants A, B, C (GHz): 6.51931, 0.80016, 0.72235
Dipole moment mu (Debye): 2.7292
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1598.8221
Zero-point vibrational energy (Hartree): 0.159414
Internal energy at 0 K (Hartree): -419.242639
Internal energy at 298.15 K (Hartree): -419.233254
Enthalpy at 298.15 K (Hartree): -419.23231
Free energy at 298.15 K (Hartree): -419.277751
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1836.703782784
Atomization energy at 298.15 K (kcal/mol): -1847.700878009
Atomization enthalpy at 298.15 K (kcal/mol): -1858.369786027
Atomization free energy at 298.15 K (kcal/mol): -1708.865766777