Molecule SMILES: N#CCC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.00273, 1.12604, 1.00455
Dipole moment mu (Debye): 3.6073
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1184.8976
Zero-point vibrational energy (Hartree): 0.137097
Internal energy at 0 K (Hartree): -380.865982
Internal energy at 298.15 K (Hartree): -380.858241
Enthalpy at 298.15 K (Hartree): -380.857296
Free energy at 298.15 K (Hartree): -380.898725
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1737.366598048
Atomization energy at 298.15 K (kcal/mol): -1747.6188400901
Atomization enthalpy at 298.15 K (kcal/mol): -1757.101128589
Atomization free energy at 298.15 K (kcal/mol): -1621.668998664