Molecule SMILES: CC(C)NC(C#C)C#N
Rotational constants A, B, C (GHz): 2.23441, 1.10462, 0.78029
Dipole moment mu (Debye): 4.5412
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1467.2715
Zero-point vibrational energy (Hartree): 0.156408
Internal energy at 0 K (Hartree): -382.033586
Internal energy at 298.15 K (Hartree): -382.023138
Enthalpy at 298.15 K (Hartree): -382.022194
Free energy at 298.15 K (Hartree): -382.069575
Heat capacity at 298.15 K (cal/mol K): 37.608
Atomization energy at 0 K (kcal/mol): -1842.19699657
Atomization energy at 298.15 K (kcal/mol): -1852.5276772371
Atomization enthalpy at 298.15 K (kcal/mol): -1863.196585255
Atomization free energy at 298.15 K (kcal/mol): -1715.165329628