Molecule SMILES: C1CC12C(=O)C=CCO2
Rotational constants A, B, C (GHz): 2.52878, 1.86504, 1.21412
Dipole moment mu (Debye): 3.1515
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1018.013
Zero-point vibrational energy (Hartree): 0.136364
Internal energy at 0 K (Hartree): -421.83699
Internal energy at 298.15 K (Hartree): -421.82942
Enthalpy at 298.15 K (Hartree): -421.828476
Free energy at 298.15 K (Hartree): -421.869007
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1743.3731141961
Atomization energy at 298.15 K (kcal/mol): -1753.732660277
Atomization enthalpy at 298.15 K (kcal/mol): -1763.215576285
Atomization free energy at 298.15 K (kcal/mol): -1627.3241097721