Molecule SMILES: CC1C2CC(C)C12C=O
Rotational constants A, B, C (GHz): 2.06949, 1.45463, 1.21697
Dipole moment mu (Debye): 3.1827
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1179.1999
Zero-point vibrational energy (Hartree): 0.181296
Internal energy at 0 K (Hartree): -387.083702
Internal energy at 298.15 K (Hartree): -387.074349
Enthalpy at 298.15 K (Hartree): -387.073405
Free energy at 298.15 K (Hartree): -387.117513
Heat capacity at 298.15 K (cal/mol K): 35.169
Atomization energy at 0 K (kcal/mol): -2034.1777275391
Atomization energy at 298.15 K (kcal/mol): -2046.9732635581
Atomization enthalpy at 298.15 K (kcal/mol): -2058.828163586
Atomization free energy at 298.15 K (kcal/mol): -1892.768574389