Molecule SMILES: CCC(O)CC1CN1C
Rotational constants A, B, C (GHz): 3.22076, 0.77444, 0.71447
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 86.68
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1727.2045
Zero-point vibrational energy (Hartree): 0.215273
Internal energy at 0 K (Hartree): -405.518133
Internal energy at 298.15 K (Hartree): -405.507252
Enthalpy at 298.15 K (Hartree): -405.506307
Free energy at 298.15 K (Hartree): -405.554596
Heat capacity at 298.15 K (cal/mol K): 39.855
Atomization energy at 0 K (kcal/mol): -2157.497678746
Atomization energy at 298.15 K (kcal/mol): -2171.999411736
Atomization enthalpy at 298.15 K (kcal/mol): -2185.63267227
Atomization free energy at 298.15 K (kcal/mol): -1997.388129887