Molecule SMILES: OC12CC1C1CCCC21
Rotational constants A, B, C (GHz): 3.22391, 1.40008, 1.20055
Dipole moment mu (Debye): 1.1535
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1107.9817
Zero-point vibrational energy (Hartree): 0.184676
Internal energy at 0 K (Hartree): -387.069099
Internal energy at 298.15 K (Hartree): -387.061369
Enthalpy at 298.15 K (Hartree): -387.060425
Free energy at 298.15 K (Hartree): -387.100841
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -2025.014213612
Atomization energy at 298.15 K (kcal/mol): -2038.828196738
Atomization enthalpy at 298.15 K (kcal/mol): -2050.683096766
Atomization free energy at 298.15 K (kcal/mol): -1882.306744341