Molecule SMILES: OC1C2C3CC2C3C1=O
Rotational constants A, B, C (GHz): 3.18892, 1.62197, 1.28151
Dipole moment mu (Debye): 2.4341
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 985.8085
Zero-point vibrational energy (Hartree): 0.137645
Internal energy at 0 K (Hartree): -421.799636
Internal energy at 298.15 K (Hartree): -421.792679
Enthalpy at 298.15 K (Hartree): -421.791735
Free energy at 298.15 K (Hartree): -421.83103
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1719.9331430101
Atomization energy at 298.15 K (kcal/mol): -1730.6773521081
Atomization enthalpy at 298.15 K (kcal/mol): -1740.160268116
Atomization free energy at 298.15 K (kcal/mol): -1603.493200479