Molecule SMILES: CCC(CC)COCC
Rotational constants A, B, C (GHz): 2.6349, 0.7445, 0.61763
Dipole moment mu (Debye): 1.0561
Isotropic polarizability alpha (Bohr^3): 94.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1968.8082
Zero-point vibrational energy (Hartree): 0.249455
Internal energy at 0 K (Hartree): -390.698764
Internal energy at 298.15 K (Hartree): -390.686532
Enthalpy at 298.15 K (Hartree): -390.685588
Free energy at 298.15 K (Hartree): -390.737638
Heat capacity at 298.15 K (cal/mol K): 42.996
Atomization energy at 0 K (kcal/mol): -2419.106808355
Atomization energy at 298.15 K (kcal/mol): -2435.427062427
Atomization enthalpy at 298.15 K (kcal/mol): -2450.839938485
Atomization free energy at 298.15 K (kcal/mol): -2240.761847956