Molecule SMILES: CC1(C)CC(O)CCO1
Rotational constants A, B, C (GHz): 2.43042, 1.29928, 1.07611
Dipole moment mu (Debye): 1.6466
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1254.4302
Zero-point vibrational energy (Hartree): 0.205282
Internal energy at 0 K (Hartree): -425.445173
Internal energy at 298.15 K (Hartree): -425.435626
Enthalpy at 298.15 K (Hartree): -425.434682
Free energy at 298.15 K (Hartree): -425.478577
Heat capacity at 298.15 K (cal/mol K): 37.714
Atomization energy at 0 K (kcal/mol): -2123.9855606011
Atomization energy at 298.15 K (kcal/mol): -2138.4358378531
Atomization enthalpy at 298.15 K (kcal/mol): -2151.4767298911
Atomization free energy at 298.15 K (kcal/mol): -1968.694025844