Molecule SMILES: CC1CC11CCC11CO1
Rotational constants A, B, C (GHz): 2.73286, 1.31355, 1.11416
Dipole moment mu (Debye): 1.7934
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1205.8115
Zero-point vibrational energy (Hartree): 0.181493
Internal energy at 0 K (Hartree): -387.049035
Internal energy at 298.15 K (Hartree): -387.040158
Enthalpy at 298.15 K (Hartree): -387.039214
Free energy at 298.15 K (Hartree): -387.082612
Heat capacity at 298.15 K (cal/mol K): 34.15
Atomization energy at 0 K (kcal/mol): -2012.4238730361
Atomization energy at 298.15 K (kcal/mol): -2025.5181033391
Atomization enthalpy at 298.15 K (kcal/mol): -2037.373003367
Atomization free energy at 298.15 K (kcal/mol): -1870.8678827801