Molecule SMILES: CCOc1c[nH]nc1C
Rotational constants A, B, C (GHz): 3.18958, 1.06215, 0.80888
Dipole moment mu (Debye): 2.9535
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1427.0405
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -419.227857
Internal energy at 298.15 K (Hartree): -419.218356
Enthalpy at 298.15 K (Hartree): -419.217412
Free energy at 298.15 K (Hartree): -419.262843
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1827.427944746
Atomization energy at 298.15 K (kcal/mol): -1838.3522489271
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0211569451
Atomization free energy at 298.15 K (kcal/mol): -1699.5108626051