Molecule SMILES: CC1CC2(CC2O)C1=O
Rotational constants A, B, C (GHz): 2.64253, 1.23976, 1.033
Dipole moment mu (Debye): 2.69
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1233.3586
Zero-point vibrational energy (Hartree): 0.157142
Internal energy at 0 K (Hartree): -423.020878
Internal energy at 298.15 K (Hartree): -423.011515
Enthalpy at 298.15 K (Hartree): -423.010571
Free energy at 298.15 K (Hartree): -423.055407
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1858.4218692741
Atomization energy at 298.15 K (kcal/mol): -1869.4333972061
Atomization enthalpy at 298.15 K (kcal/mol): -1880.1023052241
Atomization free energy at 298.15 K (kcal/mol): -1730.5782056861