Molecule SMILES: CC1=NC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 2.69527, 1.38706, 0.99376
Dipole moment mu (Debye): 3.4822
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1168.6607
Zero-point vibrational energy (Hartree): 0.111547
Internal energy at 0 K (Hartree): -416.826663
Internal energy at 298.15 K (Hartree): -416.818135
Enthalpy at 298.15 K (Hartree): -416.81719
Free energy at 298.15 K (Hartree): -416.860045
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1576.3603388281
Atomization energy at 298.15 K (kcal/mol): -1584.3409982901
Atomization enthalpy at 298.15 K (kcal/mol): -1592.637294779
Atomization free energy at 298.15 K (kcal/mol): -1474.1786557951