Molecule SMILES: C#CCC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 5.86584, 0.90698, 0.79316
Dipole moment mu (Debye): 1.7676
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1341.4636
Zero-point vibrational energy (Hartree): 0.099572
Internal energy at 0 K (Hartree): -436.702082
Internal energy at 298.15 K (Hartree): -436.69403
Enthalpy at 298.15 K (Hartree): -436.693086
Free energy at 298.15 K (Hartree): -436.735447
Heat capacity at 298.15 K (cal/mol K): 29.081
Atomization energy at 0 K (kcal/mol): -1510.4555785941
Atomization energy at 298.15 K (kcal/mol): -1517.846379596
Atomization enthalpy at 298.15 K (kcal/mol): -1525.550307589
Atomization free energy at 298.15 K (kcal/mol): -1415.0007920411