Molecule SMILES: CCC(CC)(CC)O
Rotational constants A, B, C (GHz): 1.88449, 1.85639, 1.18248
Dipole moment mu (Debye): 1.3628
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1193.3764
Zero-point vibrational energy (Hartree): 0.220987
Internal energy at 0 K (Hartree): -351.419544
Internal energy at 298.15 K (Hartree): -351.408784
Enthalpy at 298.15 K (Hartree): -351.40784
Free energy at 298.15 K (Hartree): -351.454922
Heat capacity at 298.15 K (cal/mol K): 39.686
Atomization energy at 0 K (kcal/mol): -2148.084416237
Atomization energy at 298.15 K (kcal/mol): -2162.6620778161
Atomization enthalpy at 298.15 K (kcal/mol): -2176.296593368
Atomization free energy at 298.15 K (kcal/mol): -1990.043764551