Molecule SMILES: CN1C(C#C)C(O)C1=O
Rotational constants A, B, C (GHz): 2.13409, 1.61819, 1.0619
Dipole moment mu (Debye): 3.8899
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1129.5753
Zero-point vibrational energy (Hartree): 0.122005
Internal energy at 0 K (Hartree): -437.862175
Internal energy at 298.15 K (Hartree): -437.852752
Enthalpy at 298.15 K (Hartree): -437.851808
Free energy at 298.15 K (Hartree): -437.896723
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1610.572757017
Atomization energy at 298.15 K (kcal/mol): -1618.8803486681
Atomization enthalpy at 298.15 K (kcal/mol): -1627.770268671
Atomization free energy at 298.15 K (kcal/mol): -1502.489351839