Molecule SMILES: N#CC12NC1C1CC21
Rotational constants A, B, C (GHz): 5.08703, 1.68771, 1.5138
Dipole moment mu (Debye): 3.5351
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 828.2
Zero-point vibrational energy (Hartree): 0.108299
Internal energy at 0 K (Hartree): -341.508719
Internal energy at 298.15 K (Hartree): -341.502435
Enthalpy at 298.15 K (Hartree): -341.501491
Free energy at 298.15 K (Hartree): -341.538978
Heat capacity at 298.15 K (cal/mol K): 24.809
Atomization energy at 0 K (kcal/mol): -1417.371521043
Atomization energy at 298.15 K (kcal/mol): -1425.871757957
Atomization enthalpy at 298.15 K (kcal/mol): -1433.576313459
Atomization free energy at 298.15 K (kcal/mol): -1322.61326948