Molecule SMILES: CC12CCN=C1NC=N2
Rotational constants A, B, C (GHz): 2.75495, 1.85199, 1.43657
Dipole moment mu (Debye): 1.0822
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 954.7873
Zero-point vibrational energy (Hartree): 0.15083
Internal energy at 0 K (Hartree): -398.156546
Internal energy at 298.15 K (Hartree): -398.149195
Enthalpy at 298.15 K (Hartree): -398.148251
Free energy at 298.15 K (Hartree): -398.187855
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1770.751331866
Atomization energy at 298.15 K (kcal/mol): -1782.1362276531
Atomization enthalpy at 298.15 K (kcal/mol): -1792.212139666
Atomization free energy at 298.15 K (kcal/mol): -1647.1602967711