Molecule SMILES: CC12CCC(O1)C2=O
Rotational constants A, B, C (GHz): 2.72223, 2.52692, 1.8312
Dipole moment mu (Debye): 2.4603
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 791.6215
Zero-point vibrational energy (Hartree): 0.130439
Internal energy at 0 K (Hartree): -383.740538
Internal energy at 298.15 K (Hartree): -383.733439
Enthalpy at 298.15 K (Hartree): -383.732495
Free energy at 298.15 K (Hartree): -383.771628
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1586.6966670761
Atomization energy at 298.15 K (kcal/mol): -1596.462589643
Atomization enthalpy at 298.15 K (kcal/mol): -1605.353137155
Atomization free energy at 298.15 K (kcal/mol): -1479.1930802141