Molecule SMILES: CC1C(O)C2(C)OCC12
Rotational constants A, B, C (GHz): 2.34897, 1.59653, 1.3596
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1084.584
Zero-point vibrational energy (Hartree): 0.182075
Internal energy at 0 K (Hartree): -424.202656
Internal energy at 298.15 K (Hartree): -424.193741
Enthalpy at 298.15 K (Hartree): -424.192797
Free energy at 298.15 K (Hartree): -424.235917
Heat capacity at 298.15 K (cal/mol K): 34.603
Atomization energy at 0 K (kcal/mol): -1972.1465803621
Atomization energy at 298.15 K (kcal/mol): -1985.216337814
Atomization enthalpy at 298.15 K (kcal/mol): -1997.071237842
Atomization free energy at 298.15 K (kcal/mol): -1830.13627359