Molecule SMILES: CNC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 1.95992, 1.57669, 1.32066
Dipole moment mu (Debye): 3.4351
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1086.1243
Zero-point vibrational energy (Hartree): 0.134783
Internal energy at 0 K (Hartree): -417.97436
Internal energy at 298.15 K (Hartree): -417.965026
Enthalpy at 298.15 K (Hartree): -417.964082
Free energy at 298.15 K (Hartree): -418.008337
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1668.698915687
Atomization energy at 298.15 K (kcal/mol): -1677.9509083831
Atomization enthalpy at 298.15 K (kcal/mol): -1687.433824391
Atomization free energy at 298.15 K (kcal/mol): -1553.519638737