Molecule SMILES: CC1COCC2CC12
Rotational constants A, B, C (GHz): 2.98246, 2.14716, 1.44784
Dipole moment mu (Debye): 1.2518
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 924.0486
Zero-point vibrational energy (Hartree): 0.179224
Internal energy at 0 K (Hartree): -348.998865
Internal energy at 298.15 K (Hartree): -348.991435
Enthalpy at 298.15 K (Hartree): -348.990491
Free energy at 298.15 K (Hartree): -349.030208
Heat capacity at 298.15 K (cal/mol K): 29.436
Atomization energy at 0 K (kcal/mol): -1884.7897974541
Atomization energy at 298.15 K (kcal/mol): -1897.9028530271
Atomization enthalpy at 298.15 K (kcal/mol): -1909.165384559
Atomization free energy at 298.15 K (kcal/mol): -1750.959070497