Molecule SMILES: CN1C(CC#N)C1C=O
Rotational constants A, B, C (GHz): 2.823, 1.12509, 1.04366
Dipole moment mu (Debye): 4.1959
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1202.4989
Zero-point vibrational energy (Hartree): 0.134293
Internal energy at 0 K (Hartree): -417.993821
Internal energy at 298.15 K (Hartree): -417.984607
Enthalpy at 298.15 K (Hartree): -417.983663
Free energy at 298.15 K (Hartree): -418.028234
Heat capacity at 298.15 K (cal/mol K): 32.591
Atomization energy at 0 K (kcal/mol): -1680.910868336
Atomization energy at 298.15 K (kcal/mol): -1690.238162112
Atomization enthalpy at 298.15 K (kcal/mol): -1699.72107812
Atomization free energy at 298.15 K (kcal/mol): -1566.00518531