Molecule SMILES: CCOc1[nH]c(cn1)C
Rotational constants A, B, C (GHz): 6.08572, 0.8091, 0.72383
Dipole moment mu (Debye): 2.3113
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1599.7625
Zero-point vibrational energy (Hartree): 0.159436
Internal energy at 0 K (Hartree): -419.257237
Internal energy at 298.15 K (Hartree): -419.24783
Enthalpy at 298.15 K (Hartree): -419.246886
Free energy at 298.15 K (Hartree): -419.291996
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1845.864159166
Atomization energy at 298.15 K (kcal/mol): -1856.847449193
Atomization enthalpy at 298.15 K (kcal/mol): -1867.516357211
Atomization free energy at 298.15 K (kcal/mol): -1717.804632482