Molecule SMILES: C1NC11C=C2CN3C2C13
Rotational constants A, B, C (GHz): 4.12346, 1.49138, 1.36681
Dipole moment mu (Debye): 1.1448
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 963.3439
Zero-point vibrational energy (Hartree): 0.137316
Internal energy at 0 K (Hartree): -380.711733
Internal energy at 298.15 K (Hartree): -380.705094
Enthalpy at 298.15 K (Hartree): -380.70415
Free energy at 298.15 K (Hartree): -380.742479
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1640.573962307
Atomization energy at 298.15 K (kcal/mol): -1651.517719267
Atomization enthalpy at 298.15 K (kcal/mol): -1661.000635275
Atomization free energy at 298.15 K (kcal/mol): -1523.62322745