Molecule SMILES: N#CC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.49878, 1.78067, 1.52897
Dipole moment mu (Debye): 4.95
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 826.1299
Zero-point vibrational energy (Hartree): 0.108761
Internal energy at 0 K (Hartree): -341.573205
Internal energy at 298.15 K (Hartree): -341.566824
Enthalpy at 298.15 K (Hartree): -341.56588
Free energy at 298.15 K (Hartree): -341.603595
Heat capacity at 298.15 K (cal/mol K): 24.649
Atomization energy at 0 K (kcal/mol): -1457.837066417
Atomization energy at 298.15 K (kcal/mol): -1466.276434958
Atomization enthalpy at 298.15 K (kcal/mol): -1473.98099046
Atomization free energy at 298.15 K (kcal/mol): -1363.161018533