Molecule SMILES: CCC1COCC(C)C1
Rotational constants A, B, C (GHz): 2.96765, 0.98802, 0.78793
Dipole moment mu (Debye): 1.3279
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1562.9931
Zero-point vibrational energy (Hartree): 0.229885
Internal energy at 0 K (Hartree): -389.514942
Internal energy at 298.15 K (Hartree): -389.50512
Enthalpy at 298.15 K (Hartree): -389.504176
Free energy at 298.15 K (Hartree): -389.549427
Heat capacity at 298.15 K (cal/mol K): 37.647
Atomization energy at 0 K (kcal/mol): -2304.0994688711
Atomization energy at 298.15 K (kcal/mol): -2320.154914145
Atomization enthalpy at 298.15 K (kcal/mol): -2334.381798193
Atomization free energy at 298.15 K (kcal/mol): -2136.371333243