Molecule SMILES: COCC12CC1CO2
Rotational constants A, B, C (GHz): 5.29492, 1.23372, 1.13413
Dipole moment mu (Debye): 1.3479
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1102.5841
Zero-point vibrational energy (Hartree): 0.152658
Internal energy at 0 K (Hartree): -384.879429
Internal energy at 298.15 K (Hartree): -384.871288
Enthalpy at 298.15 K (Hartree): -384.870343
Free energy at 298.15 K (Hartree): -384.912573
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1673.5093996811
Atomization energy at 298.15 K (kcal/mol): -1684.398563358
Atomization enthalpy at 298.15 K (kcal/mol): -1694.474475371
Atomization free energy at 298.15 K (kcal/mol): -1553.923754533