Molecule SMILES: CC1C2CC(CC12)C=O
Rotational constants A, B, C (GHz): 3.23207, 1.05315, 1.01514
Dipole moment mu (Debye): 2.9742
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1282.2202
Zero-point vibrational energy (Hartree): 0.183
Internal energy at 0 K (Hartree): -387.102704
Internal energy at 298.15 K (Hartree): -387.093756
Enthalpy at 298.15 K (Hartree): -387.092812
Free energy at 298.15 K (Hartree): -387.137276
Heat capacity at 298.15 K (cal/mol K): 33.141
Atomization energy at 0 K (kcal/mol): -2046.1016535571
Atomization energy at 298.15 K (kcal/mol): -2059.1513307211
Atomization enthalpy at 298.15 K (kcal/mol): -2071.006230749
Atomization free energy at 298.15 K (kcal/mol): -1905.1700347561