Molecule SMILES: OC12CC3CCC1C23O
Rotational constants A, B, C (GHz): 2.38829, 1.6951, 1.47502
Dipole moment mu (Debye): 2.4121
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 998.678
Zero-point vibrational energy (Hartree): 0.159903
Internal energy at 0 K (Hartree): -422.998371
Internal energy at 298.15 K (Hartree): -422.990383
Enthalpy at 298.15 K (Hartree): -422.989438
Free energy at 298.15 K (Hartree): -423.030208
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1844.2985242111
Atomization energy at 298.15 K (kcal/mol): -1856.1728770181
Atomization enthalpy at 298.15 K (kcal/mol): -1866.841157527
Atomization free energy at 298.15 K (kcal/mol): -1714.7656063951