Molecule SMILES: CC1(C#C)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.38256, 1.54437, 1.3587
Dipole moment mu (Debye): 3.5268
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1026.1765
Zero-point vibrational energy (Hartree): 0.121991
Internal energy at 0 K (Hartree): -400.679754
Internal energy at 298.15 K (Hartree): -400.671198
Enthalpy at 298.15 K (Hartree): -400.670254
Free energy at 298.15 K (Hartree): -400.71267
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1632.777790491
Atomization energy at 298.15 K (kcal/mol): -1641.6300599541
Atomization enthalpy at 298.15 K (kcal/mol): -1650.519979957
Atomization free energy at 298.15 K (kcal/mol): -1523.9263142971