Molecule SMILES: CCC(C)(C)COCC
Rotational constants A, B, C (GHz): 3.72513, 0.69099, 0.68062
Dipole moment mu (Debye): 0.9224
Isotropic polarizability alpha (Bohr^3): 93.74
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1887.1217
Zero-point vibrational energy (Hartree): 0.248688
Internal energy at 0 K (Hartree): -390.701654
Internal energy at 298.15 K (Hartree): -390.689473
Enthalpy at 298.15 K (Hartree): -390.688529
Free energy at 298.15 K (Hartree): -390.739335
Heat capacity at 298.15 K (cal/mol K): 44.027
Atomization energy at 0 K (kcal/mol): -2420.9203093651
Atomization energy at 298.15 K (kcal/mol): -2437.2725663961
Atomization enthalpy at 298.15 K (kcal/mol): -2452.685442454
Atomization free energy at 298.15 K (kcal/mol): -2241.826730729