Molecule SMILES: CC1(CC1)CO
Rotational constants A, B, C (GHz): 5.32426, 2.84956, 2.38565
Dipole moment mu (Debye): 1.3206
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 610.3779
Zero-point vibrational energy (Hartree): 0.142009
Internal energy at 0 K (Hartree): -271.618137
Internal energy at 298.15 K (Hartree): -271.611049
Enthalpy at 298.15 K (Hartree): -271.610104
Free energy at 298.15 K (Hartree): -271.648484
Heat capacity at 298.15 K (cal/mol K): 25.913
Atomization energy at 0 K (kcal/mol): -1453.918272712
Atomization energy at 298.15 K (kcal/mol): -1463.690470369
Atomization enthalpy at 298.15 K (kcal/mol): -1472.58164539
Atomization free energy at 298.15 K (kcal/mol): -1351.087745373