Molecule SMILES: COC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.79304, 1.54225, 1.46395
Dipole moment mu (Debye): 2.548
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 928.4875
Zero-point vibrational energy (Hartree): 0.154746
Internal energy at 0 K (Hartree): -384.903425
Internal energy at 298.15 K (Hartree): -384.89632
Enthalpy at 298.15 K (Hartree): -384.895376
Free energy at 298.15 K (Hartree): -384.934791
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1688.5671056451
Atomization energy at 298.15 K (kcal/mol): -1700.106368646
Atomization enthalpy at 298.15 K (kcal/mol): -1710.182908168
Atomization free energy at 298.15 K (kcal/mol): -1567.8657494951