Molecule SMILES: CC1(C)CC11CCC1=O
Rotational constants A, B, C (GHz): 2.45876, 1.45302, 1.12297
Dipole moment mu (Debye): 2.8363
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1184.6842
Zero-point vibrational energy (Hartree): 0.180555
Internal energy at 0 K (Hartree): -387.102108
Internal energy at 298.15 K (Hartree): -387.092678
Enthalpy at 298.15 K (Hartree): -387.091733
Free energy at 298.15 K (Hartree): -387.135992
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -2045.7276581931
Atomization energy at 298.15 K (kcal/mol): -2058.4748760191
Atomization enthalpy at 298.15 K (kcal/mol): -2070.329148538
Atomization free energy at 298.15 K (kcal/mol): -1904.3643132001