Molecule SMILES: CC12CCC1=CCO2
Rotational constants A, B, C (GHz): 3.11759, 2.35544, 1.73367
Dipole moment mu (Debye): 1.3299
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 826.4183
Zero-point vibrational energy (Hartree): 0.154251
Internal energy at 0 K (Hartree): -347.781067
Internal energy at 298.15 K (Hartree): -347.773909
Enthalpy at 298.15 K (Hartree): -347.772965
Free energy at 298.15 K (Hartree): -347.811974
Heat capacity at 298.15 K (cal/mol K): 28.313
Atomization energy at 0 K (kcal/mol): -1748.4622121861
Atomization energy at 298.15 K (kcal/mol): -1759.9688447191
Atomization enthalpy at 298.15 K (kcal/mol): -1770.045384241
Atomization free energy at 298.15 K (kcal/mol): -1627.7288530771