Molecule SMILES: CC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.59129, 2.79856, 2.42096
Dipole moment mu (Debye): 1.5838
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 647.4824
Zero-point vibrational energy (Hartree): 0.149831
Internal energy at 0 K (Hartree): -309.710255
Internal energy at 298.15 K (Hartree): -309.704117
Enthalpy at 298.15 K (Hartree): -309.703173
Free energy at 298.15 K (Hartree): -309.739703
Heat capacity at 298.15 K (cal/mol K): 24.731
Atomization energy at 0 K (kcal/mol): -1607.8750958261
Atomization energy at 298.15 K (kcal/mol): -1619.132607286
Atomization enthalpy at 298.15 K (kcal/mol): -1628.616778312
Atomization free energy at 298.15 K (kcal/mol): -1495.3533194911