Molecule SMILES: N#CC1(CC1)C1NC1
Rotational constants A, B, C (GHz): 3.30242, 1.75785, 1.33889
Dipole moment mu (Debye): 3.7874
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 929.8657
Zero-point vibrational energy (Hartree): 0.131562
Internal energy at 0 K (Hartree): -342.758653
Internal energy at 298.15 K (Hartree): -342.751132
Enthalpy at 298.15 K (Hartree): -342.750188
Free energy at 298.15 K (Hartree): -342.790686
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1573.864735535
Atomization energy at 298.15 K (kcal/mol): -1583.365849304
Atomization enthalpy at 298.15 K (kcal/mol): -1592.256396816
Atomization free energy at 298.15 K (kcal/mol): -1466.848723166