Molecule SMILES: N#CC12CC1N=CN2
Rotational constants A, B, C (GHz): 4.67851, 1.80577, 1.5418
Dipole moment mu (Debye): 2.667
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 796.4796
Zero-point vibrational energy (Hartree): 0.097504
Internal energy at 0 K (Hartree): -357.647539
Internal energy at 298.15 K (Hartree): -357.641126
Enthalpy at 298.15 K (Hartree): -357.640181
Free energy at 298.15 K (Hartree): -357.677936
Heat capacity at 298.15 K (cal/mol K): 24.427
Atomization energy at 0 K (kcal/mol): -1355.878149079
Atomization energy at 298.15 K (kcal/mol): -1363.408257079
Atomization enthalpy at 298.15 K (kcal/mol): -1370.519189067
Atomization free energy at 298.15 K (kcal/mol): -1267.583867725