Molecule SMILES: CC#CC(C=O)C#N
Rotational constants A, B, C (GHz): 2.63385, 1.28406, 0.90328
Dipole moment mu (Debye): 4.0024
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1224.8997
Zero-point vibrational energy (Hartree): 0.092338
Internal energy at 0 K (Hartree): -361.450791
Internal energy at 298.15 K (Hartree): -361.441733
Enthalpy at 298.15 K (Hartree): -361.440789
Free energy at 298.15 K (Hartree): -361.486576
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1393.292118186
Atomization energy at 298.15 K (kcal/mol): -1399.1630923901
Atomization enthalpy at 298.15 K (kcal/mol): -1406.274651887
Atomization free energy at 298.15 K (kcal/mol): -1308.7390454901