Molecule SMILES: CC#CC1OC(=N)C1O
Rotational constants A, B, C (GHz): 3.11637, 0.95652, 0.86676
Dipole moment mu (Debye): 3.4754
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1389.6913
Zero-point vibrational energy (Hartree): 0.122302
Internal energy at 0 K (Hartree): -437.85074
Internal energy at 298.15 K (Hartree): -437.841288
Enthalpy at 298.15 K (Hartree): -437.840344
Free energy at 298.15 K (Hartree): -437.886608
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1603.397191602
Atomization energy at 298.15 K (kcal/mol): -1611.686585492
Atomization enthalpy at 298.15 K (kcal/mol): -1620.5765054951
Atomization free energy at 298.15 K (kcal/mol): -1496.1420983041