Molecule SMILES: CCOC(C)CC1CC1
Rotational constants A, B, C (GHz): 2.33591, 0.86359, 0.69773
Dipole moment mu (Debye): 0.9364
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1765.5506
Zero-point vibrational energy (Hartree): 0.226871
Internal energy at 0 K (Hartree): -389.48143
Internal energy at 298.15 K (Hartree): -389.470401
Enthalpy at 298.15 K (Hartree): -389.469457
Free energy at 298.15 K (Hartree): -389.518687
Heat capacity at 298.15 K (cal/mol K): 39.963
Atomization energy at 0 K (kcal/mol): -2283.070387263
Atomization energy at 298.15 K (kcal/mol): -2298.368429174
Atomization enthalpy at 298.15 K (kcal/mol): -2312.595313222
Atomization free energy at 298.15 K (kcal/mol): -2117.081706583