Molecule SMILES: CCOc1nc(co1)O
Rotational constants A, B, C (GHz): 6.41913, 0.83814, 0.7483
Dipole moment mu (Debye): 2.2849
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1477.2314
Zero-point vibrational energy (Hartree): 0.123746
Internal energy at 0 K (Hartree): -475.052141
Internal energy at 298.15 K (Hartree): -475.043515
Enthalpy at 298.15 K (Hartree): -475.042571
Free energy at 298.15 K (Hartree): -475.086135
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1593.1022789481
Atomization energy at 298.15 K (kcal/mol): -1601.9093677631
Atomization enthalpy at 298.15 K (kcal/mol): -1610.7992877661
Atomization free energy at 298.15 K (kcal/mol): -1484.4152101121