Molecule SMILES: COC1CC(C)CC1C
Rotational constants A, B, C (GHz): 1.99707, 1.35213, 0.95006
Dipole moment mu (Debye): 1.0299
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1398.4217
Zero-point vibrational energy (Hartree): 0.228663
Internal energy at 0 K (Hartree): -389.507907
Internal energy at 298.15 K (Hartree): -389.497594
Enthalpy at 298.15 K (Hartree): -389.49665
Free energy at 298.15 K (Hartree): -389.543477
Heat capacity at 298.15 K (cal/mol K): 38.645
Atomization energy at 0 K (kcal/mol): -2299.684943056
Atomization energy at 298.15 K (kcal/mol): -2315.432281411
Atomization enthalpy at 298.15 K (kcal/mol): -2329.659165459
Atomization free energy at 298.15 K (kcal/mol): -2132.637654693