Molecule SMILES: COC1(C)C(C)CC1C
Rotational constants A, B, C (GHz): 1.88965, 1.44396, 1.29815
Dipole moment mu (Debye): 1.0408
Isotropic polarizability alpha (Bohr^3): 88.58
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1242.5385
Zero-point vibrational energy (Hartree): 0.226547
Internal energy at 0 K (Hartree): -389.482712
Internal energy at 298.15 K (Hartree): -389.471914
Enthalpy at 298.15 K (Hartree): -389.47097
Free energy at 298.15 K (Hartree): -389.517755
Heat capacity at 298.15 K (cal/mol K): 40.747
Atomization energy at 0 K (kcal/mol): -2283.874853801
Atomization energy at 298.15 K (kcal/mol): -2299.3178502911
Atomization enthalpy at 298.15 K (kcal/mol): -2313.544734339
Atomization free energy at 298.15 K (kcal/mol): -2116.496868195