Molecule SMILES: N#CC12NCC3CC1C23
Rotational constants A, B, C (GHz): 3.55349, 1.50383, 1.2616
Dipole moment mu (Debye): 4.2974
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1000.3886
Zero-point vibrational energy (Hartree): 0.139139
Internal energy at 0 K (Hartree): -380.849339
Internal energy at 298.15 K (Hartree): -380.842452
Enthalpy at 298.15 K (Hartree): -380.841508
Free energy at 298.15 K (Hartree): -380.880469
Heat capacity at 298.15 K (cal/mol K): 27.856
Atomization energy at 0 K (kcal/mol): -1726.922965761
Atomization energy at 298.15 K (kcal/mol): -1737.711100489
Atomization enthalpy at 298.15 K (kcal/mol): -1747.194016497
Atomization free energy at 298.15 K (kcal/mol): -1610.21319436