Molecule SMILES: O=CC1C(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.10323, 1.69578, 1.06004
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1106.8005
Zero-point vibrational energy (Hartree): 0.122158
Internal energy at 0 K (Hartree): -437.865481
Internal energy at 298.15 K (Hartree): -437.857109
Enthalpy at 298.15 K (Hartree): -437.856165
Free energy at 298.15 K (Hartree): -437.899487
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1612.6473017711
Atomization energy at 298.15 K (kcal/mol): -1621.614405381
Atomization enthalpy at 298.15 K (kcal/mol): -1630.504325384
Atomization free energy at 298.15 K (kcal/mol): -1504.2237867151