Molecule SMILES: CC1CC2(COC2=O)C1
Rotational constants A, B, C (GHz): 2.89502, 1.37821, 1.11263
Dipole moment mu (Debye): 4.0118
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1141.8773
Zero-point vibrational energy (Hartree): 0.159568
Internal energy at 0 K (Hartree): -423.047623
Internal energy at 298.15 K (Hartree): -423.039291
Enthalpy at 298.15 K (Hartree): -423.038346
Free energy at 298.15 K (Hartree): -423.080672
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1875.2045974791
Atomization energy at 298.15 K (kcal/mol): -1886.8630871901
Atomization enthalpy at 298.15 K (kcal/mol): -1897.531367699
Atomization free energy at 298.15 K (kcal/mol): -1746.4322205711