Molecule SMILES: CCOc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.36651, 1.05516, 0.81155
Dipole moment mu (Debye): 2.8209
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1382.4805
Zero-point vibrational energy (Hartree): 0.135918
Internal energy at 0 K (Hartree): -455.152183
Internal energy at 298.15 K (Hartree): -455.143109
Enthalpy at 298.15 K (Hartree): -455.142165
Free energy at 298.15 K (Hartree): -455.186459
Heat capacity at 298.15 K (cal/mol K): 32.656
Atomization energy at 0 K (kcal/mol): -1643.608595831
Atomization energy at 298.15 K (kcal/mol): -1653.023113358
Atomization enthalpy at 298.15 K (kcal/mol): -1662.506029366
Atomization free energy at 298.15 K (kcal/mol): -1528.3609204001