Molecule SMILES: C1C2CCC12C1CCO1
Rotational constants A, B, C (GHz): 3.98736, 1.12885, 1.03493
Dipole moment mu (Debye): 1.4719
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1241.9564
Zero-point vibrational energy (Hartree): 0.183731
Internal energy at 0 K (Hartree): -387.042173
Internal energy at 298.15 K (Hartree): -387.033976
Enthalpy at 298.15 K (Hartree): -387.033032
Free energy at 298.15 K (Hartree): -387.07552
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -2008.1179062781
Atomization energy at 298.15 K (kcal/mol): -2021.6388427011
Atomization enthalpy at 298.15 K (kcal/mol): -2033.493742729
Atomization free energy at 298.15 K (kcal/mol): -1866.4175889521