Molecule SMILES: CC1(C)OC2(CO)CC12
Rotational constants A, B, C (GHz): 3.37885, 1.12179, 1.01089
Dipole moment mu (Debye): 1.1237
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1274.7686
Zero-point vibrational energy (Hartree): 0.17993
Internal energy at 0 K (Hartree): -424.191268
Internal energy at 298.15 K (Hartree): -424.181622
Enthalpy at 298.15 K (Hartree): -424.180678
Free energy at 298.15 K (Hartree): -424.225401
Heat capacity at 298.15 K (cal/mol K): 36.809
Atomization energy at 0 K (kcal/mol): -1965.0005078701
Atomization energy at 298.15 K (kcal/mol): -1977.611556243
Atomization enthalpy at 298.15 K (kcal/mol): -1989.466456271
Atomization free energy at 298.15 K (kcal/mol): -1823.537388946