Molecule SMILES: OC1CCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.5865, 1.73608, 1.3026
Dipole moment mu (Debye): 1.4575
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1046.5373
Zero-point vibrational energy (Hartree): 0.185055
Internal energy at 0 K (Hartree): -387.027668
Internal energy at 298.15 K (Hartree): -387.020103
Enthalpy at 298.15 K (Hartree): -387.019159
Free energy at 298.15 K (Hartree): -387.059565
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1999.0158882331
Atomization energy at 298.15 K (kcal/mol): -2012.9334103441
Atomization enthalpy at 298.15 K (kcal/mol): -2024.788310372
Atomization free energy at 298.15 K (kcal/mol): -1856.4056828571