Molecule SMILES: COCCC(C)C(C)C
Rotational constants A, B, C (GHz): 3.29786, 0.64414, 0.56699
Dipole moment mu (Debye): 0.9431
Isotropic polarizability alpha (Bohr^3): 94.03
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 2091.6079
Zero-point vibrational energy (Hartree): 0.249177
Internal energy at 0 K (Hartree): -390.691723
Internal energy at 298.15 K (Hartree): -390.679514
Enthalpy at 298.15 K (Hartree): -390.67857
Free energy at 298.15 K (Hartree): -390.730649
Heat capacity at 298.15 K (cal/mol K): 43.44
Atomization energy at 0 K (kcal/mol): -2414.6885174861
Atomization energy at 298.15 K (kcal/mol): -2431.023204265
Atomization enthalpy at 298.15 K (kcal/mol): -2446.436080323
Atomization free energy at 298.15 K (kcal/mol): -2236.376187555