Molecule SMILES: CC1CC2CCOC1O2
Rotational constants A, B, C (GHz): 2.42166, 1.76173, 1.53791
Dipole moment mu (Debye): 2.0255
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1002.2058
Zero-point vibrational energy (Hartree): 0.185975
Internal energy at 0 K (Hartree): -424.248447
Internal energy at 298.15 K (Hartree): -424.24088
Enthalpy at 298.15 K (Hartree): -424.239935
Free energy at 298.15 K (Hartree): -424.280034
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -2000.8808449811
Atomization energy at 298.15 K (kcal/mol): -2014.7964845651
Atomization enthalpy at 298.15 K (kcal/mol): -2026.650757084
Atomization free energy at 298.15 K (kcal/mol): -1857.8200881431