Molecule SMILES: CC1(NC(=O)C1O)C#C
Rotational constants A, B, C (GHz): 2.52856, 1.29208, 1.12686
Dipole moment mu (Debye): 3.1692
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1135.1746
Zero-point vibrational energy (Hartree): 0.121011
Internal energy at 0 K (Hartree): -437.866084
Internal energy at 298.15 K (Hartree): -437.856499
Enthalpy at 298.15 K (Hartree): -437.855555
Free energy at 298.15 K (Hartree): -437.900588
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1613.025689698
Atomization energy at 298.15 K (kcal/mol): -1621.231624891
Atomization enthalpy at 298.15 K (kcal/mol): -1630.121544894
Atomization free energy at 298.15 K (kcal/mol): -1504.914674124