Molecule SMILES: C1CC(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.71816, 1.44596, 1.17629
Dipole moment mu (Debye): 1.3239
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1024.13
Zero-point vibrational energy (Hartree): 0.129291
Internal energy at 0 K (Hartree): -383.747922
Internal energy at 298.15 K (Hartree): -383.739887
Enthalpy at 298.15 K (Hartree): -383.738943
Free energy at 298.15 K (Hartree): -383.781891
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1591.3301935321
Atomization energy at 298.15 K (kcal/mol): -1600.5087676751
Atomization enthalpy at 298.15 K (kcal/mol): -1609.399315187
Atomization free energy at 298.15 K (kcal/mol): -1485.633205081