Molecule SMILES: CC(O)C1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.63902, 1.23342, 1.05991
Dipole moment mu (Debye): 3.4196
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1241.2623
Zero-point vibrational energy (Hartree): 0.182594
Internal energy at 0 K (Hartree): -420.346286
Internal energy at 298.15 K (Hartree): -420.3368
Enthalpy at 298.15 K (Hartree): -420.335856
Free energy at 298.15 K (Hartree): -420.380609
Heat capacity at 298.15 K (cal/mol K): 35.935
Atomization energy at 0 K (kcal/mol): -1901.4005881931
Atomization energy at 298.15 K (kcal/mol): -1914.1114104971
Atomization enthalpy at 298.15 K (kcal/mol): -1925.966310525
Atomization free energy at 298.15 K (kcal/mol): -1759.696505813