Molecule SMILES: N=C1N=CN2CCC2=N1
Rotational constants A, B, C (GHz): 4.1823, 1.45726, 1.10477
Dipole moment mu (Debye): 7.1346
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1040.4262
Zero-point vibrational energy (Hartree): 0.116016
Internal energy at 0 K (Hartree): -413.001285
Internal energy at 298.15 K (Hartree): -412.994426
Enthalpy at 298.15 K (Hartree): -412.993482
Free energy at 298.15 K (Hartree): -413.032878
Heat capacity at 298.15 K (cal/mol K): 26.042
Atomization energy at 0 K (kcal/mol): -1525.062105587
Atomization energy at 298.15 K (kcal/mol): -1534.089450061
Atomization enthalpy at 298.15 K (kcal/mol): -1542.386374059
Atomization free energy at 298.15 K (kcal/mol): -1421.397618787