Molecule SMILES: CCC1(O)CCC1CO
Rotational constants A, B, C (GHz): 2.52394, 1.02581, 0.94476
Dipole moment mu (Debye): 2.1265
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1409.7147
Zero-point vibrational energy (Hartree): 0.203825
Internal energy at 0 K (Hartree): -425.413634
Internal energy at 298.15 K (Hartree): -425.403097
Enthalpy at 298.15 K (Hartree): -425.402153
Free energy at 298.15 K (Hartree): -425.448926
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2104.1945542501
Atomization energy at 298.15 K (kcal/mol): -2118.023597592
Atomization enthalpy at 298.15 K (kcal/mol): -2131.06448963
Atomization free energy at 298.15 K (kcal/mol): -1950.087756485