Molecule SMILES: CC1(OC1C#C)C(N)=O
Rotational constants A, B, C (GHz): 3.30222, 1.09551, 0.97821
Dipole moment mu (Debye): 2.0279
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1223.2986
Zero-point vibrational energy (Hartree): 0.121267
Internal energy at 0 K (Hartree): -437.869712
Internal energy at 298.15 K (Hartree): -437.860299
Enthalpy at 298.15 K (Hartree): -437.859354
Free energy at 298.15 K (Hartree): -437.903832
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1615.3022923501
Atomization energy at 298.15 K (kcal/mol): -1623.6161590911
Atomization enthalpy at 298.15 K (kcal/mol): -1632.505451585
Atomization free energy at 298.15 K (kcal/mol): -1506.9503133201