Molecule SMILES: CCC1C2C(=O)CC12C
Rotational constants A, B, C (GHz): 1.94595, 1.49985, 1.01286
Dipole moment mu (Debye): 3.4826
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1279.7817
Zero-point vibrational energy (Hartree): 0.181115
Internal energy at 0 K (Hartree): -387.095187
Internal energy at 298.15 K (Hartree): -387.085816
Enthalpy at 298.15 K (Hartree): -387.084872
Free energy at 298.15 K (Hartree): -387.129421
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -2041.3846684041
Atomization energy at 298.15 K (kcal/mol): -2054.1689092611
Atomization enthalpy at 298.15 K (kcal/mol): -2066.023809289
Atomization free energy at 298.15 K (kcal/mol): -1900.240951561