Molecule SMILES: CC12CC1C(C)(C)C2O
Rotational constants A, B, C (GHz): 2.25703, 1.42956, 1.29943
Dipole moment mu (Debye): 1.2226
Isotropic polarizability alpha (Bohr^3): 85.75
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1177.589
Zero-point vibrational energy (Hartree): 0.203517
Internal energy at 0 K (Hartree): -388.274646
Internal energy at 298.15 K (Hartree): -388.264586
Enthalpy at 298.15 K (Hartree): -388.263642
Free energy at 298.15 K (Hartree): -388.308472
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -2153.6541861211
Atomization energy at 298.15 K (kcal/mol): -2167.7831787651
Atomization enthalpy at 298.15 K (kcal/mol): -2180.824070803
Atomization free energy at 298.15 K (kcal/mol): -1998.8834838341