Molecule SMILES: CCC(CC)N=COC
Rotational constants A, B, C (GHz): 1.79487, 0.99251, 0.68214
Dipole moment mu (Debye): 2.6535
Isotropic polarizability alpha (Bohr^3): 91.14
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1762.6575
Zero-point vibrational energy (Hartree): 0.214117
Internal energy at 0 K (Hartree): -405.555869
Internal energy at 298.15 K (Hartree): -405.544065
Enthalpy at 298.15 K (Hartree): -405.54312
Free energy at 298.15 K (Hartree): -405.594232
Heat capacity at 298.15 K (cal/mol K): 40.706
Atomization energy at 0 K (kcal/mol): -2181.17735837
Atomization energy at 298.15 K (kcal/mol): -2195.0999005531
Atomization enthalpy at 298.15 K (kcal/mol): -2208.733161087
Atomization free energy at 298.15 K (kcal/mol): -2022.260076611