Molecule SMILES: CC(O)C1CC1(C)C=O
Rotational constants A, B, C (GHz): 2.49644, 1.06467, 0.96873
Dipole moment mu (Debye): 1.7079
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1355.5419
Zero-point vibrational energy (Hartree): 0.179191
Internal energy at 0 K (Hartree): -424.231804
Internal energy at 298.15 K (Hartree): -424.221266
Enthalpy at 298.15 K (Hartree): -424.220322
Free energy at 298.15 K (Hartree): -424.26741
Heat capacity at 298.15 K (cal/mol K): 38.102
Atomization energy at 0 K (kcal/mol): -1990.4372126941
Atomization energy at 298.15 K (kcal/mol): -2002.4885230391
Atomization enthalpy at 298.15 K (kcal/mol): -2014.343423067
Atomization free energy at 298.15 K (kcal/mol): -1849.898414527