Molecule SMILES: N#CC12CC1NC2
Rotational constants A, B, C (GHz): 6.09769, 2.15125, 1.85014
Dipole moment mu (Debye): 3.4012
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 679.601
Zero-point vibrational energy (Hartree): 0.103622
Internal energy at 0 K (Hartree): -303.462312
Internal energy at 298.15 K (Hartree): -303.456371
Enthalpy at 298.15 K (Hartree): -303.455427
Free energy at 298.15 K (Hartree): -303.49196
Heat capacity at 298.15 K (cal/mol K): 22.294
Atomization energy at 0 K (kcal/mol): -1292.098761828
Atomization energy at 298.15 K (kcal/mol): -1299.925054076
Atomization enthalpy at 298.15 K (kcal/mol): -1307.037241082
Atomization free energy at 298.15 K (kcal/mol): -1206.084220671