Molecule SMILES: CCOc1c(cn[nH]1)C
Rotational constants A, B, C (GHz): 2.57683, 1.32712, 1.00714
Dipole moment mu (Debye): 2.788
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1236.9232
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -419.225187
Internal energy at 298.15 K (Hartree): -419.215789
Enthalpy at 298.15 K (Hartree): -419.214844
Free energy at 298.15 K (Hartree): -419.260371
Heat capacity at 298.15 K (cal/mol K): 33.535
Atomization energy at 0 K (kcal/mol): -1825.7524957161
Atomization energy at 298.15 K (kcal/mol): -1836.741433324
Atomization enthalpy at 298.15 K (kcal/mol): -1847.409713833
Atomization free energy at 298.15 K (kcal/mol): -1697.959660357