Molecule SMILES: CC1OC1(C#C)C(N)=O
Rotational constants A, B, C (GHz): 2.15588, 1.53228, 1.07836
Dipole moment mu (Debye): 2.5299
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1147.148
Zero-point vibrational energy (Hartree): 0.121132
Internal energy at 0 K (Hartree): -437.867414
Internal energy at 298.15 K (Hartree): -437.857971
Enthalpy at 298.15 K (Hartree): -437.857027
Free energy at 298.15 K (Hartree): -437.901525
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1613.8602766681
Atomization energy at 298.15 K (kcal/mol): -1622.1553181391
Atomization enthalpy at 298.15 K (kcal/mol): -1631.045238142
Atomization free energy at 298.15 K (kcal/mol): -1505.5026500571