Molecule SMILES: CC1CCCCCC1O
Rotational constants A, B, C (GHz): 2.19386, 1.38619, 0.9948
Dipole moment mu (Debye): 1.4358
Isotropic polarizability alpha (Bohr^3): 88.25
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 1321.3512
Zero-point vibrational energy (Hartree): 0.231075
Internal energy at 0 K (Hartree): -389.510918
Internal energy at 298.15 K (Hartree): -389.501429
Enthalpy at 298.15 K (Hartree): -389.500485
Free energy at 298.15 K (Hartree): -389.544573
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -2301.5743726551
Atomization energy at 298.15 K (kcal/mol): -2317.8387784261
Atomization enthalpy at 298.15 K (kcal/mol): -2332.065662474
Atomization free energy at 298.15 K (kcal/mol): -2133.3254045571