Molecule SMILES: CCC(NC)(C=O)C#N
Rotational constants A, B, C (GHz): 1.86683, 1.33435, 1.28601
Dipole moment mu (Debye): 4.5212
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1193.1713
Zero-point vibrational energy (Hartree): 0.156373
Internal energy at 0 K (Hartree): -419.217009
Internal energy at 298.15 K (Hartree): -419.206429
Enthalpy at 298.15 K (Hartree): -419.205485
Free energy at 298.15 K (Hartree): -419.252717
Heat capacity at 298.15 K (cal/mol K): 36.886
Atomization energy at 0 K (kcal/mol): -1820.6207271141
Atomization energy at 298.15 K (kcal/mol): -1830.8679490841
Atomization enthalpy at 298.15 K (kcal/mol): -1841.536857102
Atomization free energy at 298.15 K (kcal/mol): -1693.1567064711