Molecule SMILES: CC1(C)CC2CC12CO
Rotational constants A, B, C (GHz): 2.04514, 1.56173, 1.24622
Dipole moment mu (Debye): 1.3691
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1170.3894
Zero-point vibrational energy (Hartree): 0.204862
Internal energy at 0 K (Hartree): -388.26636
Internal energy at 298.15 K (Hartree): -388.256719
Enthalpy at 298.15 K (Hartree): -388.255775
Free energy at 298.15 K (Hartree): -388.300211
Heat capacity at 298.15 K (cal/mol K): 37.728
Atomization energy at 0 K (kcal/mol): -2148.4546465471
Atomization energy at 298.15 K (kcal/mol): -2162.8465654621
Atomization enthalpy at 298.15 K (kcal/mol): -2175.8874575
Atomization free energy at 298.15 K (kcal/mol): -1993.6996319851