Molecule SMILES: C1CC=CC(=O)OC1
Rotational constants A, B, C (GHz): 3.47207, 1.94195, 1.34269
Dipole moment mu (Debye): 5.0761
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 901.0001
Zero-point vibrational energy (Hartree): 0.132428
Internal energy at 0 K (Hartree): -383.780991
Internal energy at 298.15 K (Hartree): -383.774031
Enthalpy at 298.15 K (Hartree): -383.773087
Free energy at 298.15 K (Hartree): -383.81236
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1612.081288653
Atomization energy at 298.15 K (kcal/mol): -1621.934434971
Atomization enthalpy at 298.15 K (kcal/mol): -1630.824982483
Atomization free energy at 298.15 K (kcal/mol): -1504.752776802