Molecule SMILES: CC(C)CC1CO1
Rotational constants A, B, C (GHz): 5.69889, 1.48004, 1.27191
Dipole moment mu (Debye): 1.6994
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 987.1741
Zero-point vibrational energy (Hartree): 0.17019
Internal energy at 0 K (Hartree): -310.905786
Internal energy at 298.15 K (Hartree): -310.897508
Enthalpy at 298.15 K (Hartree): -310.896564
Free energy at 298.15 K (Hartree): -310.93844
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1730.229938191
Atomization energy at 298.15 K (kcal/mol): -1741.9216858791
Atomization enthalpy at 298.15 K (kcal/mol): -1752.591848915
Atomization free energy at 298.15 K (kcal/mol): -1606.3489939381