Molecule SMILES: CCC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.6994, 1.34623, 1.17417
Dipole moment mu (Debye): 0.0397
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2933
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3687
Electronic spatial extent r2 (Bohr^2): 1243.3438
Zero-point vibrational energy (Hartree): 0.244084
Internal energy at 0 K (Hartree): -315.488437
Internal energy at 298.15 K (Hartree): -315.477545
Enthalpy at 298.15 K (Hartree): -315.476601
Free energy at 298.15 K (Hartree): -315.523304
Heat capacity at 298.15 K (cal/mol K): 41.335
Atomization energy at 0 K (kcal/mol): -2327.648626623
Atomization energy at 298.15 K (kcal/mol): -2343.9211900111
Atomization enthalpy at 298.15 K (kcal/mol): -2358.741697573
Atomization free energy at 298.15 K (kcal/mol): -2156.172379738