Molecule SMILES: CC(C)(C#C)C#N
Rotational constants A, B, C (GHz): 3.32117, 2.23872, 1.88754
Dipole moment mu (Debye): 3.8233
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 752.5708
Zero-point vibrational energy (Hartree): 0.110973
Internal energy at 0 K (Hartree): -287.423372
Internal energy at 298.15 K (Hartree): -287.415424
Enthalpy at 298.15 K (Hartree): -287.41448
Free energy at 298.15 K (Hartree): -287.454826
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1416.267732712
Atomization energy at 298.15 K (kcal/mol): -1423.72379465
Atomization enthalpy at 298.15 K (kcal/mol): -1431.428977661
Atomization free energy at 298.15 K (kcal/mol): -1325.0090988421