Molecule SMILES: CCC1(C)C2CC1O2
Rotational constants A, B, C (GHz): 3.40252, 1.79855, 1.47046
Dipole moment mu (Debye): 1.9236
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 947.149
Zero-point vibrational energy (Hartree): 0.17622
Internal energy at 0 K (Hartree): -348.936017
Internal energy at 298.15 K (Hartree): -348.927952
Enthalpy at 298.15 K (Hartree): -348.927007
Free energy at 298.15 K (Hartree): -348.968314
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1845.352111822
Atomization energy at 298.15 K (kcal/mol): -1858.0666991801
Atomization enthalpy at 298.15 K (kcal/mol): -1869.328603203
Atomization free energy at 298.15 K (kcal/mol): -1712.1200284511