Molecule SMILES: CCC1(CO1)C(C)CO
Rotational constants A, B, C (GHz): 2.95169, 0.95364, 0.85952
Dipole moment mu (Debye): 2.7886
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1477.1908
Zero-point vibrational energy (Hartree): 0.203296
Internal energy at 0 K (Hartree): -425.405907
Internal energy at 298.15 K (Hartree): -425.395144
Enthalpy at 298.15 K (Hartree): -425.3942
Free energy at 298.15 K (Hartree): -425.441688
Heat capacity at 298.15 K (cal/mol K): 39.526
Atomization energy at 0 K (kcal/mol): -2099.3457922071
Atomization energy at 298.15 K (kcal/mol): -2113.0330185151
Atomization enthalpy at 298.15 K (kcal/mol): -2126.0739105531
Atomization free energy at 298.15 K (kcal/mol): -1945.545846343