Molecule SMILES: N#CC1NC2CC3C2C13
Rotational constants A, B, C (GHz): 3.18584, 1.53261, 1.45761
Dipole moment mu (Debye): 5.0451
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 953.7104
Zero-point vibrational energy (Hartree): 0.139483
Internal energy at 0 K (Hartree): -380.847062
Internal energy at 298.15 K (Hartree): -380.840288
Enthalpy at 298.15 K (Hartree): -380.839343
Free energy at 298.15 K (Hartree): -380.87826
Heat capacity at 298.15 K (cal/mol K): 27.396
Atomization energy at 0 K (kcal/mol): -1725.494127768
Atomization energy at 298.15 K (kcal/mol): -1736.353171013
Atomization enthalpy at 298.15 K (kcal/mol): -1745.835459512
Atomization free energy at 298.15 K (kcal/mol): -1608.827026979