Molecule SMILES: COC1C2CCCC1O2
Rotational constants A, B, C (GHz): 2.64334, 1.39982, 1.35645
Dipole moment mu (Debye): 1.8226
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1103.8973
Zero-point vibrational energy (Hartree): 0.184375
Internal energy at 0 K (Hartree): -424.209089
Internal energy at 298.15 K (Hartree): -424.200837
Enthalpy at 298.15 K (Hartree): -424.199893
Free energy at 298.15 K (Hartree): -424.242036
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1976.1833457591
Atomization energy at 298.15 K (kcal/mol): -1989.6691416781
Atomization enthalpy at 298.15 K (kcal/mol): -2001.524041706
Atomization free energy at 298.15 K (kcal/mol): -1833.9760011611