Molecule SMILES: CC1(COCC12CC2)C
Rotational constants A, B, C (GHz): 2.02146, 1.77601, 1.32828
Dipole moment mu (Debye): 1.4757
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1115.024
Zero-point vibrational energy (Hartree): 0.205568
Internal energy at 0 K (Hartree): -388.286994
Internal energy at 298.15 K (Hartree): -388.277744
Enthalpy at 298.15 K (Hartree): -388.2768
Free energy at 298.15 K (Hartree): -388.321032
Heat capacity at 298.15 K (cal/mol K): 36.226
Atomization energy at 0 K (kcal/mol): -2161.402667253
Atomization energy at 298.15 K (kcal/mol): -2176.039942187
Atomization enthalpy at 298.15 K (kcal/mol): -2189.080834225
Atomization free energy at 298.15 K (kcal/mol): -2006.764996874