Molecule SMILES: N#CC1N=C2NC3C1C23
Rotational constants A, B, C (GHz): 4.07222, 1.36849, 1.29327
Dipole moment mu (Debye): 6.6629
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 965.6798
Zero-point vibrational energy (Hartree): 0.10129
Internal energy at 0 K (Hartree): -395.589652
Internal energy at 298.15 K (Hartree): -395.583036
Enthalpy at 298.15 K (Hartree): -395.582092
Free energy at 298.15 K (Hartree): -395.620744
Heat capacity at 298.15 K (cal/mol K): 26.101
Atomization energy at 0 K (kcal/mol): -1415.705484648
Atomization energy at 298.15 K (kcal/mol): -1423.997388574
Atomization enthalpy at 298.15 K (kcal/mol): -1431.701316567
Atomization free energy at 298.15 K (kcal/mol): -1318.720203644