Molecule SMILES: C#CC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 6.10981, 1.44422, 1.17661
Dipole moment mu (Debye): 2.1429
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 920.9153
Zero-point vibrational energy (Hartree): 0.071492
Internal energy at 0 K (Hartree): -397.409737
Internal energy at 298.15 K (Hartree): -397.403154
Enthalpy at 298.15 K (Hartree): -397.40221
Free energy at 298.15 K (Hartree): -397.440657
Heat capacity at 298.15 K (cal/mol K): 23.905
Atomization energy at 0 K (kcal/mol): -1231.197130851
Atomization energy at 298.15 K (kcal/mol): -1236.843456833
Atomization enthalpy at 298.15 K (kcal/mol): -1242.76902432
Atomization free energy at 298.15 K (kcal/mol): -1156.70616497