Molecule SMILES: NC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.85767, 1.80421, 1.68132
Dipole moment mu (Debye): 2.5517
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 852.1563
Zero-point vibrational energy (Hartree): 0.1063
Internal energy at 0 K (Hartree): -378.692829
Internal energy at 298.15 K (Hartree): -378.684683
Enthalpy at 298.15 K (Hartree): -378.683739
Free energy at 298.15 K (Hartree): -378.725231
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1396.22635027
Atomization energy at 298.15 K (kcal/mol): -1403.557537917
Atomization enthalpy at 298.15 K (kcal/mol): -1411.262093419
Atomization free energy at 298.15 K (kcal/mol): -1302.556826822