Molecule SMILES: CC(=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.204, 1.95137, 1.33323
Dipole moment mu (Debye): 2.8679
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 942.4754
Zero-point vibrational energy (Hartree): 0.091916
Internal energy at 0 K (Hartree): -361.451461
Internal energy at 298.15 K (Hartree): -361.44274
Enthalpy at 298.15 K (Hartree): -361.441796
Free energy at 298.15 K (Hartree): -361.485542
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1393.712549216
Atomization energy at 298.15 K (kcal/mol): -1399.794993953
Atomization enthalpy at 298.15 K (kcal/mol): -1406.90655345
Atomization free energy at 298.15 K (kcal/mol): -1308.090201184