Molecule SMILES: COC1CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.52061, 1.10841, 0.93842
Dipole moment mu (Debye): 2.1117
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1296.9513
Zero-point vibrational energy (Hartree): 0.157493
Internal energy at 0 K (Hartree): -423.007454
Internal energy at 298.15 K (Hartree): -422.99828
Enthalpy at 298.15 K (Hartree): -422.997336
Free energy at 298.15 K (Hartree): -423.041973
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1849.9981884581
Atomization energy at 298.15 K (kcal/mol): -1861.1283155911
Atomization enthalpy at 298.15 K (kcal/mol): -1871.797223609
Atomization free energy at 298.15 K (kcal/mol): -1722.1482497801