Molecule SMILES: CCC12COCCC1O2
Rotational constants A, B, C (GHz): 3.20252, 1.25419, 1.04853
Dipole moment mu (Debye): 2.4071
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 1228.4822
Zero-point vibrational energy (Hartree): 0.183205
Internal energy at 0 K (Hartree): -424.220813
Internal energy at 298.15 K (Hartree): -424.21217
Enthalpy at 298.15 K (Hartree): -424.211226
Free energy at 298.15 K (Hartree): -424.25417
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1983.5402612751
Atomization energy at 298.15 K (kcal/mol): -1996.7807011751
Atomization enthalpy at 298.15 K (kcal/mol): -2008.6356012031
Atomization free energy at 298.15 K (kcal/mol): -1841.590195367