Molecule SMILES: CC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.98694, 2.14771, 1.78753
Dipole moment mu (Debye): 0.0493
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3704
Electronic spatial extent r2 (Bohr^2): 897.8057
Zero-point vibrational energy (Hartree): 0.215354
Internal energy at 0 K (Hartree): -276.202586
Internal energy at 298.15 K (Hartree): -276.192913
Enthalpy at 298.15 K (Hartree): -276.191969
Free energy at 298.15 K (Hartree): -276.235995
Heat capacity at 298.15 K (cal/mol K): 36.54
Atomization energy at 0 K (kcal/mol): -2052.465222326
Atomization energy at 298.15 K (kcal/mol): -2066.836433444
Atomization enthalpy at 298.15 K (kcal/mol): -2079.8785805
Atomization free energy at 298.15 K (kcal/mol): -1902.572147496