Molecule SMILES: CC1CC(CC(C)=O)C1
Rotational constants A, B, C (GHz): 4.27134, 0.72625, 0.69217
Dipole moment mu (Debye): 2.3748
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1752.4645
Zero-point vibrational energy (Hartree): 0.203392
Internal energy at 0 K (Hartree): -388.31377
Internal energy at 298.15 K (Hartree): -388.303354
Enthalpy at 298.15 K (Hartree): -388.30241
Free energy at 298.15 K (Hartree): -388.350608
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -2178.204848237
Atomization energy at 298.15 K (kcal/mol): -2192.1104476771
Atomization enthalpy at 298.15 K (kcal/mol): -2205.151339715
Atomization free energy at 298.15 K (kcal/mol): -2025.3242030581