Molecule SMILES: CC1(CNC(=O)N1)C#C
Rotational constants A, B, C (GHz): 3.25472, 1.15592, 1.10998
Dipole moment mu (Debye): 3.7572
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1155.819
Zero-point vibrational energy (Hartree): 0.136093
Internal energy at 0 K (Hartree): -418.025085
Internal energy at 298.15 K (Hartree): -418.016452
Enthalpy at 298.15 K (Hartree): -418.015508
Free energy at 298.15 K (Hartree): -418.058008
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1700.529309712
Atomization energy at 298.15 K (kcal/mol): -1710.2211862171
Atomization enthalpy at 298.15 K (kcal/mol): -1719.704102225
Atomization free energy at 298.15 K (kcal/mol): -1584.688638276