Molecule SMILES: N#CC12C3CC1NC2C3
Rotational constants A, B, C (GHz): 2.87055, 1.50448, 1.50088
Dipole moment mu (Debye): 4.8732
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 971.3092
Zero-point vibrational energy (Hartree): 0.139122
Internal energy at 0 K (Hartree): -380.836216
Internal energy at 298.15 K (Hartree): -380.829366
Enthalpy at 298.15 K (Hartree): -380.828422
Free energy at 298.15 K (Hartree): -380.867372
Heat capacity at 298.15 K (cal/mol K): 27.549
Atomization energy at 0 K (kcal/mol): -1718.688165154
Atomization energy at 298.15 K (kcal/mol): -1729.499517715
Atomization enthalpy at 298.15 K (kcal/mol): -1738.982433723
Atomization free energy at 298.15 K (kcal/mol): -1601.994708987