Molecule SMILES: CCC12CCC1C(O)C2
Rotational constants A, B, C (GHz): 2.9121, 1.19739, 1.00842
Dipole moment mu (Debye): 1.3533
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1294.7398
Zero-point vibrational energy (Hartree): 0.205587
Internal energy at 0 K (Hartree): -388.270054
Internal energy at 298.15 K (Hartree): -388.260676
Enthalpy at 298.15 K (Hartree): -388.259732
Free energy at 298.15 K (Hartree): -388.304038
Heat capacity at 298.15 K (cal/mol K): 36.281
Atomization energy at 0 K (kcal/mol): -2150.7726647931
Atomization energy at 298.15 K (kcal/mol): -2165.3296185751
Atomization enthalpy at 298.15 K (kcal/mol): -2178.370510613
Atomization free energy at 298.15 K (kcal/mol): -1996.1011089281