Molecule SMILES: NC(=O)C(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.17538, 1.42871, 1.06099
Dipole moment mu (Debye): 4.8804
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1163.4152
Zero-point vibrational energy (Hartree): 0.121464
Internal energy at 0 K (Hartree): -437.847782
Internal energy at 298.15 K (Hartree): -437.838228
Enthalpy at 298.15 K (Hartree): -437.837284
Free energy at 298.15 K (Hartree): -437.883413
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1601.54101998
Atomization energy at 298.15 K (kcal/mol): -1609.766407952
Atomization enthalpy at 298.15 K (kcal/mol): -1618.656327955
Atomization free energy at 298.15 K (kcal/mol): -1494.137207049