Molecule SMILES: CCC(O)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.6544, 1.16311, 0.98408
Dipole moment mu (Debye): 3.3106
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1269.9151
Zero-point vibrational energy (Hartree): 0.144163
Internal energy at 0 K (Hartree): -401.931563
Internal energy at 298.15 K (Hartree): -401.921353
Enthalpy at 298.15 K (Hartree): -401.920409
Free energy at 298.15 K (Hartree): -401.966567
Heat capacity at 298.15 K (cal/mol K): 37.069
Atomization energy at 0 K (kcal/mol): -1790.447584358
Atomization energy at 298.15 K (kcal/mol): -1800.039059423
Atomization enthalpy at 298.15 K (kcal/mol): -1810.114971436
Atomization free energy at 298.15 K (kcal/mol): -1669.535385184