Molecule SMILES: CCC1(C)CC(O)CO1
Rotational constants A, B, C (GHz): 2.49316, 1.25545, 1.12537
Dipole moment mu (Debye): 1.3768
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1250.8632
Zero-point vibrational energy (Hartree): 0.205037
Internal energy at 0 K (Hartree): -425.442416
Internal energy at 298.15 K (Hartree): -425.43264
Enthalpy at 298.15 K (Hartree): -425.431696
Free energy at 298.15 K (Hartree): -425.476826
Heat capacity at 298.15 K (cal/mol K): 37.624
Atomization energy at 0 K (kcal/mol): -2122.2555182881
Atomization energy at 298.15 K (kcal/mol): -2136.5620959791
Atomization enthalpy at 298.15 K (kcal/mol): -2149.602988017
Atomization free energy at 298.15 K (kcal/mol): -1967.5952575851