Molecule SMILES: N#CC1NC2CCNC12
Rotational constants A, B, C (GHz): 2.93966, 1.45375, 1.23115
Dipole moment mu (Debye): 5.6457
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1055.6109
Zero-point vibrational energy (Hartree): 0.151207
Internal energy at 0 K (Hartree): -398.119378
Internal energy at 298.15 K (Hartree): -398.111786
Enthalpy at 298.15 K (Hartree): -398.110841
Free energy at 298.15 K (Hartree): -398.151755
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1747.428077354
Atomization energy at 298.15 K (kcal/mol): -1758.661743472
Atomization enthalpy at 298.15 K (kcal/mol): -1768.737027976
Atomization free energy at 298.15 K (kcal/mol): -1624.507221871