Molecule SMILES: CCCC(C)(O)CC
Rotational constants A, B, C (GHz): 3.95255, 0.99043, 0.96209
Dipole moment mu (Debye): 1.2506
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1396.2616
Zero-point vibrational energy (Hartree): 0.220642
Internal energy at 0 K (Hartree): -351.422873
Internal energy at 298.15 K (Hartree): -351.4121
Enthalpy at 298.15 K (Hartree): -351.411156
Free energy at 298.15 K (Hartree): -351.458097
Heat capacity at 298.15 K (cal/mol K): 39.676
Atomization energy at 0 K (kcal/mol): -2150.173393698
Atomization energy at 298.15 K (kcal/mol): -2164.7428976601
Atomization enthalpy at 298.15 K (kcal/mol): -2178.377413212
Atomization free energy at 298.15 K (kcal/mol): -1992.0361056261