Molecule SMILES: CC(=O)CCC1(CC1)C
Rotational constants A, B, C (GHz): 3.46277, 0.74734, 0.69638
Dipole moment mu (Debye): 2.5686
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1739.3162
Zero-point vibrational energy (Hartree): 0.202681
Internal energy at 0 K (Hartree): -388.310318
Internal energy at 298.15 K (Hartree): -388.299577
Enthalpy at 298.15 K (Hartree): -388.298633
Free energy at 298.15 K (Hartree): -388.347415
Heat capacity at 298.15 K (cal/mol K): 38.868
Atomization energy at 0 K (kcal/mol): -2176.038687169
Atomization energy at 298.15 K (kcal/mol): -2189.740346184
Atomization enthalpy at 298.15 K (kcal/mol): -2202.781238222
Atomization free energy at 298.15 K (kcal/mol): -2023.320566821