Molecule SMILES: OC12CC3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.55505, 1.90329, 1.33981
Dipole moment mu (Debye): 1.7594
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 987.0147
Zero-point vibrational energy (Hartree): 0.160362
Internal energy at 0 K (Hartree): -423.001301
Internal energy at 298.15 K (Hartree): -422.993666
Enthalpy at 298.15 K (Hartree): -422.992722
Free energy at 298.15 K (Hartree): -423.03269
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1846.1371255811
Atomization energy at 298.15 K (kcal/mol): -1858.2329890651
Atomization enthalpy at 298.15 K (kcal/mol): -1868.901897083
Atomization free energy at 298.15 K (kcal/mol): -1716.3230837331