Molecule SMILES: CC1OC2(CCC12)C=O
Rotational constants A, B, C (GHz): 3.18724, 1.30432, 1.09699
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1153.0836
Zero-point vibrational energy (Hartree): 0.157771
Internal energy at 0 K (Hartree): -423.00874
Internal energy at 298.15 K (Hartree): -423.000098
Enthalpy at 298.15 K (Hartree): -422.999154
Free energy at 298.15 K (Hartree): -423.042341
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1850.8051650321
Atomization energy at 298.15 K (kcal/mol): -1862.269126953
Atomization enthalpy at 298.15 K (kcal/mol): -1872.938034971
Atomization free energy at 298.15 K (kcal/mol): -1722.3791730921