Molecule SMILES: CCC(OC)C(C)(C)C
Rotational constants A, B, C (GHz): 1.92684, 1.25298, 0.95493
Dipole moment mu (Debye): 0.9242
Isotropic polarizability alpha (Bohr^3): 92.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1456.8998
Zero-point vibrational energy (Hartree): 0.248378
Internal energy at 0 K (Hartree): -390.696042
Internal energy at 298.15 K (Hartree): -390.683943
Enthalpy at 298.15 K (Hartree): -390.682999
Free energy at 298.15 K (Hartree): -390.732769
Heat capacity at 298.15 K (cal/mol K): 44.774
Atomization energy at 0 K (kcal/mol): -2417.398728857
Atomization energy at 298.15 K (kcal/mol): -2433.802441626
Atomization enthalpy at 298.15 K (kcal/mol): -2449.215317684
Atomization free energy at 298.15 K (kcal/mol): -2237.706506635