Molecule SMILES: CC(=O)C1C2CC1CC2
Rotational constants A, B, C (GHz): 3.35298, 1.22133, 1.10497
Dipole moment mu (Debye): 2.5481
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1200.2828
Zero-point vibrational energy (Hartree): 0.18378
Internal energy at 0 K (Hartree): -387.104476
Internal energy at 298.15 K (Hartree): -387.096174
Enthalpy at 298.15 K (Hartree): -387.09523
Free energy at 298.15 K (Hartree): -387.137762
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -2047.213599505
Atomization energy at 298.15 K (kcal/mol): -2060.668647483
Atomization enthalpy at 298.15 K (kcal/mol): -2072.523547511
Atomization free energy at 298.15 K (kcal/mol): -1905.47500413