Molecule SMILES: CCC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.59623, 1.39028, 1.31535
Dipole moment mu (Debye): 1.4526
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1119.8864
Zero-point vibrational energy (Hartree): 0.184069
Internal energy at 0 K (Hartree): -424.207643
Internal energy at 298.15 K (Hartree): -424.199406
Enthalpy at 298.15 K (Hartree): -424.198462
Free energy at 298.15 K (Hartree): -424.240495
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1975.2759677451
Atomization energy at 298.15 K (kcal/mol): -1988.7711762991
Atomization enthalpy at 298.15 K (kcal/mol): -2000.626076327
Atomization free energy at 298.15 K (kcal/mol): -1833.0090097921