Molecule SMILES: CC1(CO)CCC11CO1
Rotational constants A, B, C (GHz): 2.5053, 1.28058, 1.20466
Dipole moment mu (Debye): 0.3945
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1175.1276
Zero-point vibrational energy (Hartree): 0.180685
Internal energy at 0 K (Hartree): -424.192094
Internal energy at 298.15 K (Hartree): -424.182564
Enthalpy at 298.15 K (Hartree): -424.18162
Free energy at 298.15 K (Hartree): -424.226145
Heat capacity at 298.15 K (cal/mol K): 36.026
Atomization energy at 0 K (kcal/mol): -1965.5188303041
Atomization energy at 298.15 K (kcal/mol): -1978.2026697211
Atomization enthalpy at 298.15 K (kcal/mol): -1990.057569749
Atomization free energy at 298.15 K (kcal/mol): -1824.004255642