Molecule SMILES: CC(C)CC(C)O
Rotational constants A, B, C (GHz): 4.32241, 1.38154, 1.30878
Dipole moment mu (Debye): 1.3628
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1057.3976
Zero-point vibrational energy (Hartree): 0.192564
Internal energy at 0 K (Hartree): -312.132858
Internal energy at 298.15 K (Hartree): -312.123425
Enthalpy at 298.15 K (Hartree): -312.122481
Free energy at 298.15 K (Hartree): -312.166682
Heat capacity at 298.15 K (cal/mol K): 34.288
Atomization energy at 0 K (kcal/mol): -1872.377041925
Atomization energy at 298.15 K (kcal/mol): -1885.1211222061
Atomization enthalpy at 298.15 K (kcal/mol): -1896.977277252
Atomization free energy at 298.15 K (kcal/mol): -1735.85932143