Molecule SMILES: CC(C)(C)CCCOC
Rotational constants A, B, C (GHz): 3.78761, 0.56525, 0.55944
Dipole moment mu (Debye): 0.9526
Isotropic polarizability alpha (Bohr^3): 94.04
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 2192.325
Zero-point vibrational energy (Hartree): 0.248728
Internal energy at 0 K (Hartree): -390.695929
Internal energy at 298.15 K (Hartree): -390.683799
Enthalpy at 298.15 K (Hartree): -390.682855
Free energy at 298.15 K (Hartree): -390.733763
Heat capacity at 298.15 K (cal/mol K): 43.852
Atomization energy at 0 K (kcal/mol): -2417.32782034
Atomization energy at 298.15 K (kcal/mol): -2433.7120803301
Atomization enthalpy at 298.15 K (kcal/mol): -2449.124956388
Atomization free energy at 298.15 K (kcal/mol): -2238.330250581