Molecule SMILES: C1COCCC1CC=O
Rotational constants A, B, C (GHz): 3.80418, 0.86553, 0.74737
Dipole moment mu (Debye): 2.4091
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1510.0595
Zero-point vibrational energy (Hartree): 0.182932
Internal energy at 0 K (Hartree): -424.247822
Internal energy at 298.15 K (Hartree): -424.238914
Enthalpy at 298.15 K (Hartree): -424.23797
Free energy at 298.15 K (Hartree): -424.28239
Heat capacity at 298.15 K (cal/mol K): 33.029
Atomization energy at 0 K (kcal/mol): -2000.4886518561
Atomization energy at 298.15 K (kcal/mol): -2013.5628018711
Atomization enthalpy at 298.15 K (kcal/mol): -2025.417701899
Atomization free energy at 298.15 K (kcal/mol): -1859.2984993471