Molecule SMILES: CC#CC1=NCC(=O)O1
Rotational constants A, B, C (GHz): 5.56236, 0.79675, 0.70301
Dipole moment mu (Debye): 3.3384
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1542.0266
Zero-point vibrational energy (Hartree): 0.09976
Internal energy at 0 K (Hartree): -436.713825
Internal energy at 298.15 K (Hartree): -436.705332
Enthalpy at 298.15 K (Hartree): -436.704388
Free energy at 298.15 K (Hartree): -436.749755
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1517.824416781
Atomization energy at 298.15 K (kcal/mol): -1524.9384863141
Atomization enthalpy at 298.15 K (kcal/mol): -1532.642414307
Atomization free energy at 298.15 K (kcal/mol): -1423.979190813