Molecule SMILES: CN1CC(O)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.62505, 1.22954, 1.18335
Dipole moment mu (Debye): 4.6522
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1126.3755
Zero-point vibrational energy (Hartree): 0.111158
Internal energy at 0 K (Hartree): -453.966027
Internal energy at 298.15 K (Hartree): -453.95683
Enthalpy at 298.15 K (Hartree): -453.955885
Free energy at 298.15 K (Hartree): -454.000293
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1527.136650341
Atomization energy at 298.15 K (kcal/mol): -1534.696878773
Atomization enthalpy at 298.15 K (kcal/mol): -1542.993175262
Atomization free energy at 298.15 K (kcal/mol): -1425.253661592