Molecule SMILES: CC#CC1NC1(C)C#N
Rotational constants A, B, C (GHz): 4.11653, 0.77583, 0.7487
Dipole moment mu (Debye): 3.7115
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1567.2314
Zero-point vibrational energy (Hartree): 0.133833
Internal energy at 0 K (Hartree): -380.839496
Internal energy at 298.15 K (Hartree): -380.829455
Enthalpy at 298.15 K (Hartree): -380.828511
Free energy at 298.15 K (Hartree): -380.876226
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1720.746394674
Atomization energy at 298.15 K (kcal/mol): -1729.5553660161
Atomization enthalpy at 298.15 K (kcal/mol): -1739.038282024
Atomization free energy at 298.15 K (kcal/mol): -1607.550673673