Molecule SMILES: C1NC11C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.84966, 1.58809, 1.39081
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 947.4539
Zero-point vibrational energy (Hartree): 0.136853
Internal energy at 0 K (Hartree): -380.707864
Internal energy at 298.15 K (Hartree): -380.701178
Enthalpy at 298.15 K (Hartree): -380.700234
Free energy at 298.15 K (Hartree): -380.738568
Heat capacity at 298.15 K (cal/mol K): 27.803
Atomization energy at 0 K (kcal/mol): -1638.146129986
Atomization energy at 298.15 K (kcal/mol): -1649.0603940231
Atomization enthalpy at 298.15 K (kcal/mol): -1658.543310031
Atomization free energy at 298.15 K (kcal/mol): -1521.169039751