Molecule SMILES: CC12CCC(C)(OC1)O2
Rotational constants A, B, C (GHz): 2.8607, 1.54148, 1.43833
Dipole moment mu (Debye): 1.4971
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1048.7006
Zero-point vibrational energy (Hartree): 0.182955
Internal energy at 0 K (Hartree): -424.260081
Internal energy at 298.15 K (Hartree): -424.251748
Enthalpy at 298.15 K (Hartree): -424.250804
Free energy at 298.15 K (Hartree): -424.292264
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -2008.1812846871
Atomization energy at 298.15 K (kcal/mol): -2021.6162523771
Atomization enthalpy at 298.15 K (kcal/mol): -2033.4711524051
Atomization free energy at 298.15 K (kcal/mol): -1865.4945232131