Molecule SMILES: CC1C(CO)C2OCC12
Rotational constants A, B, C (GHz): 2.17814, 1.6453, 1.19099
Dipole moment mu (Debye): 3.0036
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1126.9206
Zero-point vibrational energy (Hartree): 0.183393
Internal energy at 0 K (Hartree): -424.184525
Internal energy at 298.15 K (Hartree): -424.175832
Enthalpy at 298.15 K (Hartree): -424.174888
Free energy at 298.15 K (Hartree): -424.217965
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1960.7692146831
Atomization energy at 298.15 K (kcal/mol): -1973.9782791331
Atomization enthalpy at 298.15 K (kcal/mol): -1985.8331791611
Atomization free energy at 298.15 K (kcal/mol): -1818.871232022