Molecule SMILES: CC#CC(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.37028, 0.99098, 0.8114
Dipole moment mu (Debye): 3.5194
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1512.6375
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -382.039237
Internal energy at 298.15 K (Hartree): -382.028283
Enthalpy at 298.15 K (Hartree): -382.027339
Free energy at 298.15 K (Hartree): -382.076655
Heat capacity at 298.15 K (cal/mol K): 37.274
Atomization energy at 0 K (kcal/mol): -1845.743049929
Atomization energy at 298.15 K (kcal/mol): -1855.756211042
Atomization enthalpy at 298.15 K (kcal/mol): -1866.42511906
Atomization free energy at 298.15 K (kcal/mol): -1719.6080933481