Molecule SMILES: CCCC12CC1C(=O)O2
Rotational constants A, B, C (GHz): 4.14518, 0.87865, 0.79961
Dipole moment mu (Debye): 4.44
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1479.0724
Zero-point vibrational energy (Hartree): 0.158187
Internal energy at 0 K (Hartree): -423.036347
Internal energy at 298.15 K (Hartree): -423.027494
Enthalpy at 298.15 K (Hartree): -423.02655
Free energy at 298.15 K (Hartree): -423.070608
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1868.1288059951
Atomization energy at 298.15 K (kcal/mol): -1879.4603635171
Atomization enthalpy at 298.15 K (kcal/mol): -1890.129271535
Atomization free energy at 298.15 K (kcal/mol): -1740.1169699951