Molecule SMILES: N#CC1CC=C2CNC12
Rotational constants A, B, C (GHz): 2.55504, 1.66603, 1.24329
Dipole moment mu (Debye): 4.8634
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1030.3118
Zero-point vibrational energy (Hartree): 0.138295
Internal energy at 0 K (Hartree): -380.846314
Internal energy at 298.15 K (Hartree): -380.838835
Enthalpy at 298.15 K (Hartree): -380.837891
Free energy at 298.15 K (Hartree): -380.87848
Heat capacity at 298.15 K (cal/mol K): 28.759
Atomization energy at 0 K (kcal/mol): -1725.024751036
Atomization energy at 298.15 K (kcal/mol): -1735.4414004361
Atomization enthalpy at 298.15 K (kcal/mol): -1744.924316444
Atomization free energy at 298.15 K (kcal/mol): -1608.9650789591