Molecule SMILES: CC(C#N)C(C)(N)C#C
Rotational constants A, B, C (GHz): 2.56556, 1.23603, 1.04464
Dipole moment mu (Debye): 4.645
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1219.174
Zero-point vibrational energy (Hartree): 0.15666
Internal energy at 0 K (Hartree): -382.049811
Internal energy at 298.15 K (Hartree): -382.039364
Enthalpy at 298.15 K (Hartree): -382.038419
Free energy at 298.15 K (Hartree): -382.084552
Heat capacity at 298.15 K (cal/mol K): 38.657
Atomization energy at 0 K (kcal/mol): -1852.378330095
Atomization energy at 298.15 K (kcal/mol): -1862.709638271
Atomization enthalpy at 298.15 K (kcal/mol): -1873.37791878
Atomization free energy at 298.15 K (kcal/mol): -1724.563531921