Molecule SMILES: CCC12CC1(O)C(C)O2
Rotational constants A, B, C (GHz): 2.51719, 1.29267, 1.08428
Dipole moment mu (Debye): 1.8751
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1247.2756
Zero-point vibrational energy (Hartree): 0.179942
Internal energy at 0 K (Hartree): -424.194189
Internal energy at 298.15 K (Hartree): -424.184389
Enthalpy at 298.15 K (Hartree): -424.183445
Free energy at 298.15 K (Hartree): -424.228631
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -1966.8334616591
Atomization energy at 298.15 K (kcal/mol): -1979.3478736461
Atomization enthalpy at 298.15 K (kcal/mol): -1991.202773674
Atomization free energy at 298.15 K (kcal/mol): -1825.5642430161