Molecule SMILES: C(CC#CC=O)CC#N
Rotational constants A, B, C (GHz): 8.23728, 0.42715, 0.40916
Dipole moment mu (Debye): 2.0438
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 2440.3031
Zero-point vibrational energy (Hartree): 0.122001
Internal energy at 0 K (Hartree): -400.744969
Internal energy at 298.15 K (Hartree): -400.734911
Enthalpy at 298.15 K (Hartree): -400.733967
Free energy at 298.15 K (Hartree): -400.782696
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1673.7007899261
Atomization energy at 298.15 K (kcal/mol): -1681.610540871
Atomization enthalpy at 298.15 K (kcal/mol): -1690.500460874
Atomization free energy at 298.15 K (kcal/mol): -1567.8682595311