Molecule SMILES: C1Cc2c(nnn2C1)O
Rotational constants A, B, C (GHz): 3.3358, 1.54879, 1.08479
Dipole moment mu (Debye): 3.9398
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1061.1084
Zero-point vibrational energy (Hartree): 0.128004
Internal energy at 0 K (Hartree): -434.07791
Internal energy at 298.15 K (Hartree): -434.070837
Enthalpy at 298.15 K (Hartree): -434.069893
Free energy at 298.15 K (Hartree): -434.109466
Heat capacity at 298.15 K (cal/mol K): 27.17
Atomization energy at 0 K (kcal/mol): -1585.073301293
Atomization energy at 298.15 K (kcal/mol): -1594.854911585
Atomization enthalpy at 298.15 K (kcal/mol): -1603.744831588
Atomization free energy at 298.15 K (kcal/mol): -1474.7521990211