Molecule SMILES: COCC(C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.61365, 0.88447, 0.7989
Dipole moment mu (Debye): 0.9528
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1653.6717
Zero-point vibrational energy (Hartree): 0.248845
Internal energy at 0 K (Hartree): -390.692007
Internal energy at 298.15 K (Hartree): -390.680041
Enthalpy at 298.15 K (Hartree): -390.679097
Free energy at 298.15 K (Hartree): -390.728751
Heat capacity at 298.15 K (cal/mol K): 44.359
Atomization energy at 0 K (kcal/mol): -2414.866730042
Atomization energy at 298.15 K (kcal/mol): -2431.3539015081
Atomization enthalpy at 298.15 K (kcal/mol): -2446.766777566
Atomization free energy at 298.15 K (kcal/mol): -2235.1851754731