Molecule SMILES: CC(O)C12CCC1(C)O2
Rotational constants A, B, C (GHz): 2.52925, 1.46932, 1.08352
Dipole moment mu (Debye): 1.8048
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1194.8027
Zero-point vibrational energy (Hartree): 0.180419
Internal energy at 0 K (Hartree): -424.205567
Internal energy at 298.15 K (Hartree): -424.19606
Enthalpy at 298.15 K (Hartree): -424.195116
Free energy at 298.15 K (Hartree): -424.239386
Heat capacity at 298.15 K (cal/mol K): 36.406
Atomization energy at 0 K (kcal/mol): -1973.973259061
Atomization energy at 298.15 K (kcal/mol): -1986.671531185
Atomization enthalpy at 298.15 K (kcal/mol): -1998.526431213
Atomization free energy at 298.15 K (kcal/mol): -1832.3131023111