Molecule SMILES: Cn1c(ncn1)O
Rotational constants A, B, C (GHz): 4.01135, 3.62779, 1.92817
Dipole moment mu (Debye): 2.3546
Isotropic polarizability alpha (Bohr^3): 51.14
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 619.975
Zero-point vibrational energy (Hartree): 0.092242
Internal energy at 0 K (Hartree): -356.724118
Internal energy at 298.15 K (Hartree): -356.717838
Enthalpy at 298.15 K (Hartree): -356.716893
Free energy at 298.15 K (Hartree): -356.754601
Heat capacity at 298.15 K (cal/mol K): 21.869
Atomization energy at 0 K (kcal/mol): -1171.104358975
Atomization energy at 298.15 K (kcal/mol): -1177.82811791
Atomization enthalpy at 298.15 K (kcal/mol): -1184.346681402
Atomization free energy at 298.15 K (kcal/mol): -1091.735138128