Molecule SMILES: O=C1CC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.06885, 1.62794, 1.04736
Dipole moment mu (Debye): 3.3581
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1108.2114
Zero-point vibrational energy (Hartree): 0.098654
Internal energy at 0 K (Hartree): -399.528994
Internal energy at 298.15 K (Hartree): -399.520499
Enthalpy at 298.15 K (Hartree): -399.519554
Free energy at 298.15 K (Hartree): -399.563153
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1538.5171535651
Atomization energy at 298.15 K (kcal/mol): -1545.630595589
Atomization enthalpy at 298.15 K (kcal/mol): -1553.333896073
Atomization free energy at 298.15 K (kcal/mol): -1443.81663283