Molecule SMILES: CCC12CC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.1328, 1.55908, 1.12621
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1154.2628
Zero-point vibrational energy (Hartree): 0.157769
Internal energy at 0 K (Hartree): -422.993075
Internal energy at 298.15 K (Hartree): -422.983962
Enthalpy at 298.15 K (Hartree): -422.983018
Free energy at 298.15 K (Hartree): -423.027089
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -1840.975236547
Atomization energy at 298.15 K (kcal/mol): -1852.1436417291
Atomization enthalpy at 298.15 K (kcal/mol): -1862.8125497471
Atomization free energy at 298.15 K (kcal/mol): -1712.8084058241