Molecule SMILES: C1C(CN1)(CC=O)C#N
Rotational constants A, B, C (GHz): 2.0242, 1.46422, 1.02577
Dipole moment mu (Debye): 3.1863
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1181.8252
Zero-point vibrational energy (Hartree): 0.135445
Internal energy at 0 K (Hartree): -417.998531
Internal energy at 298.15 K (Hartree): -417.989557
Enthalpy at 298.15 K (Hartree): -417.988613
Free energy at 298.15 K (Hartree): -418.034015
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1683.8664357261
Atomization energy at 298.15 K (kcal/mol): -1693.344331662
Atomization enthalpy at 298.15 K (kcal/mol): -1702.82724767
Atomization free energy at 298.15 K (kcal/mol): -1569.632814839