Molecule SMILES: CC1C2CCC2C11CO1
Rotational constants A, B, C (GHz): 2.31337, 1.69559, 1.24123
Dipole moment mu (Debye): 1.8002
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1100.6984
Zero-point vibrational energy (Hartree): 0.182537
Internal energy at 0 K (Hartree): -387.045104
Internal energy at 298.15 K (Hartree): -387.036748
Enthalpy at 298.15 K (Hartree): -387.035804
Free energy at 298.15 K (Hartree): -387.07809
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -2009.957135157
Atomization energy at 298.15 K (kcal/mol): -2023.3782976491
Atomization enthalpy at 298.15 K (kcal/mol): -2035.233197677
Atomization free energy at 298.15 K (kcal/mol): -1868.030287082