Molecule SMILES: CCOc1cnoc1
Rotational constants A, B, C (GHz): 7.46422, 1.11957, 0.98561
Dipole moment mu (Debye): 3.9034
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1144.5238
Zero-point vibrational energy (Hartree): 0.118808
Internal energy at 0 K (Hartree): -399.780262
Internal energy at 298.15 K (Hartree): -399.772857
Enthalpy at 298.15 K (Hartree): -399.771912
Free energy at 298.15 K (Hartree): -399.812575
Heat capacity at 298.15 K (cal/mol K): 26.45
Atomization energy at 0 K (kcal/mol): -1463.0196632481
Atomization energy at 298.15 K (kcal/mol): -1471.704387808
Atomization enthalpy at 298.15 K (kcal/mol): -1480.001311806
Atomization free energy at 298.15 K (kcal/mol): -1362.66089386