Molecule SMILES: CNC(C)(C=O)C#CC
Rotational constants A, B, C (GHz): 2.47228, 0.9557, 0.8712
Dipole moment mu (Debye): 2.0588
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1493.7269
Zero-point vibrational energy (Hartree): 0.16676
Internal energy at 0 K (Hartree): -403.120309
Internal energy at 298.15 K (Hartree): -403.108956
Enthalpy at 298.15 K (Hartree): -403.108012
Free energy at 298.15 K (Hartree): -403.158166
Heat capacity at 298.15 K (cal/mol K): 38.986
Atomization energy at 0 K (kcal/mol): -1908.544778158
Atomization energy at 298.15 K (kcal/mol): -1919.196115924
Atomization enthalpy at 298.15 K (kcal/mol): -1930.458019947
Atomization free energy at 298.15 K (kcal/mol): -1776.051900389