Molecule SMILES: CCC1(CO)C2COC12
Rotational constants A, B, C (GHz): 2.45519, 1.34327, 1.08051
Dipole moment mu (Debye): 1.8712
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1212.6749
Zero-point vibrational energy (Hartree): 0.181612
Internal energy at 0 K (Hartree): -424.171203
Internal energy at 298.15 K (Hartree): -424.16187
Enthalpy at 298.15 K (Hartree): -424.160925
Free energy at 298.15 K (Hartree): -424.205277
Heat capacity at 298.15 K (cal/mol K): 35.178
Atomization energy at 0 K (kcal/mol): -1952.4095397851
Atomization energy at 298.15 K (kcal/mol): -1965.2169984751
Atomization enthalpy at 298.15 K (kcal/mol): -1977.0712709941
Atomization free energy at 298.15 K (kcal/mol): -1810.9093978301