Molecule SMILES: CC1(C)C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.05587, 1.83855, 1.41353
Dipole moment mu (Debye): 1.6302
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1059.7154
Zero-point vibrational energy (Hartree): 0.181004
Internal energy at 0 K (Hartree): -387.044734
Internal energy at 298.15 K (Hartree): -387.035952
Enthalpy at 298.15 K (Hartree): -387.035008
Free energy at 298.15 K (Hartree): -387.07739
Heat capacity at 298.15 K (cal/mol K): 34.81
Atomization energy at 0 K (kcal/mol): -2009.7249568271
Atomization energy at 298.15 K (kcal/mol): -2022.8788004851
Atomization enthalpy at 298.15 K (kcal/mol): -2034.733700513
Atomization free energy at 298.15 K (kcal/mol): -1867.5910307821