Molecule SMILES: CCC(NC)C(=O)C#N
Rotational constants A, B, C (GHz): 2.38835, 1.08493, 0.96155
Dipole moment mu (Debye): 3.9469
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1335.8769
Zero-point vibrational energy (Hartree): 0.156978
Internal energy at 0 K (Hartree): -419.216066
Internal energy at 298.15 K (Hartree): -419.205587
Enthalpy at 298.15 K (Hartree): -419.204643
Free energy at 298.15 K (Hartree): -419.252065
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -1820.0289861271
Atomization energy at 298.15 K (kcal/mol): -1830.339586506
Atomization enthalpy at 298.15 K (kcal/mol): -1841.008494524
Atomization free energy at 298.15 K (kcal/mol): -1692.7475706031