Molecule SMILES: C1C(CN1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.67729, 2.04013, 1.43166
Dipole moment mu (Debye): 2.9626
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 872.5226
Zero-point vibrational energy (Hartree): 0.107066
Internal energy at 0 K (Hartree): -378.708634
Internal energy at 298.15 K (Hartree): -378.701024
Enthalpy at 298.15 K (Hartree): -378.700079
Free energy at 298.15 K (Hartree): -378.741026
Heat capacity at 298.15 K (cal/mol K): 26.676
Atomization energy at 0 K (kcal/mol): -1406.144130015
Atomization energy at 298.15 K (kcal/mol): -1413.8116624861
Atomization enthalpy at 298.15 K (kcal/mol): -1421.515590479
Atomization free energy at 298.15 K (kcal/mol): -1312.468331477