Molecule SMILES: CC12CC1(C)C1CC2O1
Rotational constants A, B, C (GHz): 2.33462, 1.85547, 1.55588
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1000.415
Zero-point vibrational energy (Hartree): 0.1828
Internal energy at 0 K (Hartree): -387.054115
Internal energy at 298.15 K (Hartree): -387.045974
Enthalpy at 298.15 K (Hartree): -387.04503
Free energy at 298.15 K (Hartree): -387.086112
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -2015.6116187561
Atomization energy at 298.15 K (kcal/mol): -2029.1676956831
Atomization enthalpy at 298.15 K (kcal/mol): -2041.022595711
Atomization free energy at 298.15 K (kcal/mol): -1873.0641642801