Molecule SMILES: NC(=O)CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.2388, 1.0853, 0.9068
Dipole moment mu (Debye): 6.3125
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1253.4967
Zero-point vibrational energy (Hartree): 0.124441
Internal energy at 0 K (Hartree): -434.085687
Internal energy at 298.15 K (Hartree): -434.076664
Enthalpy at 298.15 K (Hartree): -434.07572
Free energy at 298.15 K (Hartree): -434.120124
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1589.9534387861
Atomization energy at 298.15 K (kcal/mol): -1598.511406528
Atomization enthalpy at 298.15 K (kcal/mol): -1607.401326531
Atomization free energy at 298.15 K (kcal/mol): -1481.440189943