Molecule SMILES: CC(C)COCC(C)C
Rotational constants A, B, C (GHz): 3.78622, 0.59104, 0.57721
Dipole moment mu (Debye): 0.7613
Isotropic polarizability alpha (Bohr^3): 94.28
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 2157.1436
Zero-point vibrational energy (Hartree): 0.248793
Internal energy at 0 K (Hartree): -390.705202
Internal energy at 298.15 K (Hartree): -390.693026
Enthalpy at 298.15 K (Hartree): -390.692081
Free energy at 298.15 K (Hartree): -390.743558
Heat capacity at 298.15 K (cal/mol K): 43.611
Atomization energy at 0 K (kcal/mol): -2423.146711297
Atomization energy at 298.15 K (kcal/mol): -2439.502105873
Atomization enthalpy at 298.15 K (kcal/mol): -2454.914354422
Atomization free energy at 298.15 K (kcal/mol): -2244.476701236