Molecule SMILES: CCC1CC(O1)C=O
Rotational constants A, B, C (GHz): 6.33519, 1.03506, 0.96161
Dipole moment mu (Debye): 2.1374
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1228.9511
Zero-point vibrational energy (Hartree): 0.151763
Internal energy at 0 K (Hartree): -384.935917
Internal energy at 298.15 K (Hartree): -384.927235
Enthalpy at 298.15 K (Hartree): -384.926291
Free energy at 298.15 K (Hartree): -384.97031
Heat capacity at 298.15 K (cal/mol K): 30.259
Atomization energy at 0 K (kcal/mol): -1708.9561280731
Atomization energy at 298.15 K (kcal/mol): -1719.5058093811
Atomization enthalpy at 298.15 K (kcal/mol): -1729.582348903
Atomization free energy at 298.15 K (kcal/mol): -1590.154241666