Molecule SMILES: CC12CCCC(=O)C1O2
Rotational constants A, B, C (GHz): 2.59918, 1.52699, 1.15227
Dipole moment mu (Debye): 3.2866
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1114.3778
Zero-point vibrational energy (Hartree): 0.159569
Internal energy at 0 K (Hartree): -423.052087
Internal energy at 298.15 K (Hartree): -423.043878
Enthalpy at 298.15 K (Hartree): -423.042934
Free energy at 298.15 K (Hartree): -423.08468
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1878.005797655
Atomization energy at 298.15 K (kcal/mol): -1889.7414709731
Atomization enthalpy at 298.15 K (kcal/mol): -1900.410378991
Atomization free energy at 298.15 K (kcal/mol): -1748.9472766431