Molecule SMILES: C#CC(CO)(C#C)C#N
Rotational constants A, B, C (GHz): 1.69009, 1.48709, 1.30385
Dipole moment mu (Debye): 3.5534
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1106.6594
Zero-point vibrational energy (Hartree): 0.096186
Internal energy at 0 K (Hartree): -399.462193
Internal energy at 298.15 K (Hartree): -399.452123
Enthalpy at 298.15 K (Hartree): -399.451179
Free energy at 298.15 K (Hartree): -399.49727
Heat capacity at 298.15 K (cal/mol K): 35.007
Atomization energy at 0 K (kcal/mol): -1496.5989248561
Atomization energy at 298.15 K (kcal/mol): -1502.7240402051
Atomization enthalpy at 298.15 K (kcal/mol): -1510.427968198
Atomization free energy at 298.15 K (kcal/mol): -1402.474457383