Molecule SMILES: OC12CC1CCC21CO1
Rotational constants A, B, C (GHz): 2.42771, 1.87513, 1.32151
Dipole moment mu (Debye): 1.6552
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1009.0111
Zero-point vibrational energy (Hartree): 0.160021
Internal energy at 0 K (Hartree): -423.006278
Internal energy at 298.15 K (Hartree): -422.998571
Enthalpy at 298.15 K (Hartree): -422.997627
Free energy at 298.15 K (Hartree): -423.037986
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1849.2602378741
Atomization energy at 298.15 K (kcal/mol): -1861.3109207101
Atomization enthalpy at 298.15 K (kcal/mol): -1871.979828728
Atomization free energy at 298.15 K (kcal/mol): -1719.646371397