Molecule SMILES: CC12CCC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.35499, 1.43985, 1.43071
Dipole moment mu (Debye): 1.1703
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1060.7328
Zero-point vibrational energy (Hartree): 0.157535
Internal energy at 0 K (Hartree): -423.011198
Internal energy at 298.15 K (Hartree): -423.002475
Enthalpy at 298.15 K (Hartree): -423.00153
Free energy at 298.15 K (Hartree): -423.044734
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -1852.347582154
Atomization energy at 298.15 K (kcal/mol): -1863.7607158461
Atomization enthalpy at 298.15 K (kcal/mol): -1874.428996355
Atomization free energy at 298.15 K (kcal/mol): -1723.8808021291