Molecule SMILES: N#CC12CN1CC1CC21
Rotational constants A, B, C (GHz): 3.17091, 1.45537, 1.25554
Dipole moment mu (Debye): 4.9841
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1029.8375
Zero-point vibrational energy (Hartree): 0.138089
Internal energy at 0 K (Hartree): -380.844231
Internal energy at 298.15 K (Hartree): -380.837071
Enthalpy at 298.15 K (Hartree): -380.836127
Free energy at 298.15 K (Hartree): -380.875674
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1723.717649789
Atomization energy at 298.15 K (kcal/mol): -1734.33447456
Atomization enthalpy at 298.15 K (kcal/mol): -1743.817390568
Atomization free energy at 298.15 K (kcal/mol): -1607.204288705