Molecule SMILES: Cn1c2c(cn1)OCC2
Rotational constants A, B, C (GHz): 3.29225, 1.56089, 1.08281
Dipole moment mu (Debye): 3.5213
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1083.9211
Zero-point vibrational energy (Hartree): 0.138606
Internal energy at 0 K (Hartree): -418.011852
Internal energy at 298.15 K (Hartree): -418.004027
Enthalpy at 298.15 K (Hartree): -418.003083
Free energy at 298.15 K (Hartree): -418.045214
Heat capacity at 298.15 K (cal/mol K): 28.368
Atomization energy at 0 K (kcal/mol): -1692.225483115
Atomization energy at 298.15 K (kcal/mol): -1702.424386892
Atomization enthalpy at 298.15 K (kcal/mol): -1711.9073029
Atomization free energy at 298.15 K (kcal/mol): -1576.66028813