Molecule SMILES: c1c2c([nH]n1)NC=NC2
Rotational constants A, B, C (GHz): 3.84355, 1.60039, 1.14043
Dipole moment mu (Debye): 3.3142
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 990.2082
Zero-point vibrational energy (Hartree): 0.117678
Internal energy at 0 K (Hartree): -413.013337
Internal energy at 298.15 K (Hartree): -413.006584
Enthalpy at 298.15 K (Hartree): -413.00564
Free energy at 298.15 K (Hartree): -413.044502
Heat capacity at 298.15 K (cal/mol K): 26.279
Atomization energy at 0 K (kcal/mol): -1532.624844055
Atomization energy at 298.15 K (kcal/mol): -1541.718704483
Atomization enthalpy at 298.15 K (kcal/mol): -1550.015628481
Atomization free energy at 298.15 K (kcal/mol): -1428.691783403