Molecule SMILES: OC1CC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.29511, 2.02986, 1.3125
Dipole moment mu (Debye): 3.3317
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 973.8693
Zero-point vibrational energy (Hartree): 0.137084
Internal energy at 0 K (Hartree): -421.84674
Internal energy at 298.15 K (Hartree): -421.839192
Enthalpy at 298.15 K (Hartree): -421.838247
Free energy at 298.15 K (Hartree): -421.879167
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1749.4913269461
Atomization energy at 298.15 K (kcal/mol): -1759.8646782251
Atomization enthalpy at 298.15 K (kcal/mol): -1769.346966724
Atomization free energy at 298.15 K (kcal/mol): -1633.699601212