Molecule SMILES: CCC1OC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.47679, 1.04938, 0.88832
Dipole moment mu (Debye): 4.2765
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1346.1113
Zero-point vibrational energy (Hartree): 0.157411
Internal energy at 0 K (Hartree): -422.999274
Internal energy at 298.15 K (Hartree): -422.990398
Enthalpy at 298.15 K (Hartree): -422.989454
Free energy at 298.15 K (Hartree): -423.033146
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1844.8651648381
Atomization energy at 298.15 K (kcal/mol): -1856.1822896531
Atomization enthalpy at 298.15 K (kcal/mol): -1866.851197671
Atomization free energy at 298.15 K (kcal/mol): -1716.609227837