Molecule SMILES: CNC(=O)C#CC1CC1
Rotational constants A, B, C (GHz): 5.72537, 0.59709, 0.56674
Dipole moment mu (Debye): 3.8297
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1981.6288
Zero-point vibrational energy (Hartree): 0.146553
Internal energy at 0 K (Hartree): -401.939771
Internal energy at 298.15 K (Hartree): -401.929692
Enthalpy at 298.15 K (Hartree): -401.928747
Free energy at 298.15 K (Hartree): -401.977173
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1795.59817823
Atomization energy at 298.15 K (kcal/mol): -1805.271856974
Atomization enthalpy at 298.15 K (kcal/mol): -1815.347141478
Atomization free energy at 298.15 K (kcal/mol): -1676.190745638