Molecule SMILES: OC1(C#C)C2NC=NC12
Rotational constants A, B, C (GHz): 4.05431, 1.27362, 1.25038
Dipole moment mu (Debye): 1.7497
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1020.2757
Zero-point vibrational energy (Hartree): 0.111993
Internal energy at 0 K (Hartree): -416.755384
Internal energy at 298.15 K (Hartree): -416.747292
Enthalpy at 298.15 K (Hartree): -416.746348
Free energy at 298.15 K (Hartree): -416.78779
Heat capacity at 298.15 K (cal/mol K): 30.769
Atomization energy at 0 K (kcal/mol): -1531.632124817
Atomization energy at 298.15 K (kcal/mol): -1539.886378203
Atomization enthalpy at 298.15 K (kcal/mol): -1548.183302201
Atomization free energy at 298.15 K (kcal/mol): -1428.837993