Molecule SMILES: OC12CC3C1C3(C2)C=O
Rotational constants A, B, C (GHz): 4.10707, 1.21283, 1.11331
Dipole moment mu (Debye): 3.4253
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1098.2693
Zero-point vibrational energy (Hartree): 0.134729
Internal energy at 0 K (Hartree): -421.785566
Internal energy at 298.15 K (Hartree): -421.777601
Enthalpy at 298.15 K (Hartree): -421.776657
Free energy at 298.15 K (Hartree): -421.817993
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1711.1040913801
Atomization energy at 298.15 K (kcal/mol): -1721.215771406
Atomization enthalpy at 298.15 K (kcal/mol): -1730.698687414
Atomization free energy at 298.15 K (kcal/mol): -1595.3123656461