Molecule SMILES: CC1CCC11CCC1O
Rotational constants A, B, C (GHz): 2.17647, 1.36884, 1.32448
Dipole moment mu (Debye): 1.2586
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1181.2629
Zero-point vibrational energy (Hartree): 0.205429
Internal energy at 0 K (Hartree): -388.272866
Internal energy at 298.15 K (Hartree): -388.263453
Enthalpy at 298.15 K (Hartree): -388.262509
Free energy at 298.15 K (Hartree): -388.306796
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -2152.5372201011
Atomization energy at 298.15 K (kcal/mol): -2167.0722110681
Atomization enthalpy at 298.15 K (kcal/mol): -2180.113103106
Atomization free energy at 298.15 K (kcal/mol): -1997.8317787501