Molecule SMILES: NC(=O)C(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.12749, 1.55818, 1.04883
Dipole moment mu (Debye): 4.4761
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1151.5756
Zero-point vibrational energy (Hartree): 0.135181
Internal energy at 0 K (Hartree): -417.976197
Internal energy at 298.15 K (Hartree): -417.966981
Enthalpy at 298.15 K (Hartree): -417.966037
Free energy at 298.15 K (Hartree): -418.010518
Heat capacity at 298.15 K (cal/mol K): 34.039
Atomization energy at 0 K (kcal/mol): -1669.8516497201
Atomization energy at 298.15 K (kcal/mol): -1679.177688478
Atomization enthalpy at 298.15 K (kcal/mol): -1688.660604486
Atomization free energy at 298.15 K (kcal/mol): -1554.888235866