Molecule SMILES: OC12CC3C1C2CC3=O
Rotational constants A, B, C (GHz): 3.95572, 1.35791, 1.20973
Dipole moment mu (Debye): 2.6841
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1024.0809
Zero-point vibrational energy (Hartree): 0.136684
Internal energy at 0 K (Hartree): -421.821692
Internal energy at 298.15 K (Hartree): -421.814444
Enthalpy at 298.15 K (Hartree): -421.8135
Free energy at 298.15 K (Hartree): -421.853118
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1733.7734815141
Atomization energy at 298.15 K (kcal/mol): -1744.335085493
Atomization enthalpy at 298.15 K (kcal/mol): -1753.818001501
Atomization free energy at 298.15 K (kcal/mol): -1617.3536192711