Molecule SMILES: CC12CC3(COC13)CC2
Rotational constants A, B, C (GHz): 2.91787, 1.57274, 1.41556
Dipole moment mu (Debye): 1.8504
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1035.7829
Zero-point vibrational energy (Hartree): 0.183842
Internal energy at 0 K (Hartree): -386.991841
Internal energy at 298.15 K (Hartree): -386.984279
Enthalpy at 298.15 K (Hartree): -386.983335
Free energy at 298.15 K (Hartree): -387.023164
Heat capacity at 298.15 K (cal/mol K): 31.725
Atomization energy at 0 K (kcal/mol): -1976.5341232901
Atomization energy at 298.15 K (kcal/mol): -1990.4535279281
Atomization enthalpy at 298.15 K (kcal/mol): -2002.308427956
Atomization free energy at 298.15 K (kcal/mol): -1833.5637277481