Molecule SMILES: CC12CCC(=O)C1CO2
Rotational constants A, B, C (GHz): 2.71482, 1.50575, 1.28987
Dipole moment mu (Debye): 1.9569
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1059.2594
Zero-point vibrational energy (Hartree): 0.159223
Internal energy at 0 K (Hartree): -423.049661
Internal energy at 298.15 K (Hartree): -423.041512
Enthalpy at 298.15 K (Hartree): -423.040568
Free energy at 298.15 K (Hartree): -423.082292
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1876.4834608211
Atomization energy at 298.15 K (kcal/mol): -1888.2567846791
Atomization enthalpy at 298.15 K (kcal/mol): -1898.925692697
Atomization free energy at 298.15 K (kcal/mol): -1747.4487851511