Molecule SMILES: CC12CCC1OC2=O
Rotational constants A, B, C (GHz): 2.93203, 2.27359, 1.71749
Dipole moment mu (Debye): 4.1391
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 816.2332
Zero-point vibrational energy (Hartree): 0.130725
Internal energy at 0 K (Hartree): -383.759731
Internal energy at 298.15 K (Hartree): -383.752562
Enthalpy at 298.15 K (Hartree): -383.751618
Free energy at 298.15 K (Hartree): -383.791014
Heat capacity at 298.15 K (cal/mol K): 26.926
Atomization energy at 0 K (kcal/mol): -1598.740447313
Atomization energy at 298.15 K (kcal/mol): -1608.4624442501
Atomization enthalpy at 298.15 K (kcal/mol): -1617.352991762
Atomization free energy at 298.15 K (kcal/mol): -1491.3579696881