Molecule SMILES: CCC1C2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.53725, 1.20779, 0.9803
Dipole moment mu (Debye): 2.7871
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1304.2282
Zero-point vibrational energy (Hartree): 0.182043
Internal energy at 0 K (Hartree): -387.052787
Internal energy at 298.15 K (Hartree): -387.043819
Enthalpy at 298.15 K (Hartree): -387.042874
Free energy at 298.15 K (Hartree): -387.087148
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -2014.7782868041
Atomization energy at 298.15 K (kcal/mol): -2027.8154137881
Atomization enthalpy at 298.15 K (kcal/mol): -2039.669686307
Atomization free energy at 298.15 K (kcal/mol): -1873.7142636041