Molecule SMILES: NC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 6.79147, 0.82891, 0.77532
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1387.6524
Zero-point vibrational energy (Hartree): 0.094066
Internal energy at 0 K (Hartree): -398.570362
Internal energy at 298.15 K (Hartree): -398.561984
Enthalpy at 298.15 K (Hartree): -398.56104
Free energy at 298.15 K (Hartree): -398.604801
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1331.648144062
Atomization energy at 298.15 K (kcal/mol): -1337.945196877
Atomization enthalpy at 298.15 K (kcal/mol): -1345.056756374
Atomization free energy at 298.15 K (kcal/mol): -1245.99442058