Molecule SMILES: CCC1(CO)COCO1
Rotational constants A, B, C (GHz): 2.0693, 1.51334, 1.14629
Dipole moment mu (Debye): 2.1155
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1184.0461
Zero-point vibrational energy (Hartree): 0.182278
Internal energy at 0 K (Hartree): -461.362345
Internal energy at 298.15 K (Hartree): -461.352898
Enthalpy at 298.15 K (Hartree): -461.351953
Free energy at 298.15 K (Hartree): -461.396715
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1935.6770123001
Atomization energy at 298.15 K (kcal/mol): -1948.412307455
Atomization enthalpy at 298.15 K (kcal/mol): -1960.266579974
Atomization free energy at 298.15 K (kcal/mol): -1794.106589337