Molecule SMILES: O=C1NC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.51926, 1.48395, 1.08302
Dipole moment mu (Debye): 3.8372
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1083.2623
Zero-point vibrational energy (Hartree): 0.09896
Internal energy at 0 K (Hartree): -436.63539
Internal energy at 298.15 K (Hartree): -436.627165
Enthalpy at 298.15 K (Hartree): -436.62622
Free energy at 298.15 K (Hartree): -436.668501
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1468.605748366
Atomization energy at 298.15 K (kcal/mol): -1475.887990311
Atomization enthalpy at 298.15 K (kcal/mol): -1483.591290795
Atomization free energy at 298.15 K (kcal/mol): -1372.991574527