Molecule SMILES: CN1C=NC2(CC2)C1=N
Rotational constants A, B, C (GHz): 3.13529, 1.5273, 1.12472
Dipole moment mu (Debye): 3.2231
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1098.0659
Zero-point vibrational energy (Hartree): 0.148845
Internal energy at 0 K (Hartree): -398.145456
Internal energy at 298.15 K (Hartree): -398.1371
Enthalpy at 298.15 K (Hartree): -398.136155
Free energy at 298.15 K (Hartree): -398.178531
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1763.792257056
Atomization energy at 298.15 K (kcal/mol): -1774.546506298
Atomization enthalpy at 298.15 K (kcal/mol): -1784.621790802
Atomization free energy at 298.15 K (kcal/mol): -1641.309402855