Molecule SMILES: CC1C2CC1C2C1CO1
Rotational constants A, B, C (GHz): 3.24308, 1.21612, 1.03872
Dipole moment mu (Debye): 1.466
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3573
Electronic spatial extent r2 (Bohr^2): 1236.9383
Zero-point vibrational energy (Hartree): 0.183038
Internal energy at 0 K (Hartree): -387.010282
Internal energy at 298.15 K (Hartree): -387.002003
Enthalpy at 298.15 K (Hartree): -387.001059
Free energy at 298.15 K (Hartree): -387.043562
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1988.1060167591
Atomization energy at 298.15 K (kcal/mol): -2001.5754974441
Atomization enthalpy at 298.15 K (kcal/mol): -2013.430397472
Atomization free energy at 298.15 K (kcal/mol): -1846.3636563301