Molecule SMILES: CC(C)c1nc(co1)O
Rotational constants A, B, C (GHz): 3.9633, 0.97082, 0.93977
Dipole moment mu (Debye): 1.198
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1329.2418
Zero-point vibrational energy (Hartree): 0.147223
Internal energy at 0 K (Hartree): -439.131419
Internal energy at 298.15 K (Hartree): -439.122428
Enthalpy at 298.15 K (Hartree): -439.121484
Free energy at 298.15 K (Hartree): -439.165714
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1779.183170299
Atomization energy at 298.15 K (kcal/mol): -1789.5389513261
Atomization enthalpy at 298.15 K (kcal/mol): -1799.6148633391
Atomization free energy at 298.15 K (kcal/mol): -1657.570043572