Molecule SMILES: CCOC(C)C1CN1C
Rotational constants A, B, C (GHz): 2.09699, 1.15757, 0.87564
Dipole moment mu (Debye): 1.984
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1473.2317
Zero-point vibrational energy (Hartree): 0.214749
Internal energy at 0 K (Hartree): -405.511931
Internal energy at 298.15 K (Hartree): -405.500894
Enthalpy at 298.15 K (Hartree): -405.49995
Free energy at 298.15 K (Hartree): -405.548871
Heat capacity at 298.15 K (cal/mol K): 39.615
Atomization energy at 0 K (kcal/mol): -2153.6058679281
Atomization energy at 298.15 K (kcal/mol): -2168.0097095141
Atomization enthalpy at 298.15 K (kcal/mol): -2181.643597557
Atomization free energy at 298.15 K (kcal/mol): -1993.795640862