Molecule SMILES: CC1(CO)CCC1CO
Rotational constants A, B, C (GHz): 3.00286, 0.97227, 0.89434
Dipole moment mu (Debye): 0.9555
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1415.5492
Zero-point vibrational energy (Hartree): 0.204049
Internal energy at 0 K (Hartree): -425.405879
Internal energy at 298.15 K (Hartree): -425.395334
Enthalpy at 298.15 K (Hartree): -425.394389
Free energy at 298.15 K (Hartree): -425.44118
Heat capacity at 298.15 K (cal/mol K): 39.082
Atomization energy at 0 K (kcal/mol): -2099.3282219551
Atomization energy at 298.15 K (kcal/mol): -2113.152245225
Atomization enthalpy at 298.15 K (kcal/mol): -2126.192509754
Atomization free energy at 298.15 K (kcal/mol): -1945.227071771