Molecule SMILES: CCOc1nc(on1)C
Rotational constants A, B, C (GHz): 6.61329, 0.8244, 0.74323
Dipole moment mu (Debye): 0.325
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1534.1267
Zero-point vibrational energy (Hartree): 0.13498
Internal energy at 0 K (Hartree): -455.160181
Internal energy at 298.15 K (Hartree): -455.151138
Enthalpy at 298.15 K (Hartree): -455.150194
Free energy at 298.15 K (Hartree): -455.195123
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1648.6274128131
Atomization energy at 298.15 K (kcal/mol): -1658.0613831191
Atomization enthalpy at 298.15 K (kcal/mol): -1667.5442991271
Atomization free energy at 298.15 K (kcal/mol): -1533.797658376