Molecule SMILES: CN(C)C(CC#C)C#N
Rotational constants A, B, C (GHz): 2.21569, 1.18765, 0.93207
Dipole moment mu (Debye): 2.9015
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1323.9368
Zero-point vibrational energy (Hartree): 0.156514
Internal energy at 0 K (Hartree): -382.031953
Internal energy at 298.15 K (Hartree): -382.02151
Enthalpy at 298.15 K (Hartree): -382.020566
Free energy at 298.15 K (Hartree): -382.067831
Heat capacity at 298.15 K (cal/mol K): 37.073
Atomization energy at 0 K (kcal/mol): -1841.172274373
Atomization energy at 298.15 K (kcal/mol): -1851.506092585
Atomization enthalpy at 298.15 K (kcal/mol): -1862.175000603
Atomization free energy at 298.15 K (kcal/mol): -1714.070953932