Molecule SMILES: Cc1c(cncn1)OC
Rotational constants A, B, C (GHz): 2.574, 1.60711, 1.00178
Dipole moment mu (Debye): 3.2538
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1156.2096
Zero-point vibrational energy (Hartree): 0.136887
Internal energy at 0 K (Hartree): -418.059122
Internal energy at 298.15 K (Hartree): -418.050781
Enthalpy at 298.15 K (Hartree): -418.049837
Free energy at 298.15 K (Hartree): -418.092339
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1721.887833545
Atomization energy at 298.15 K (kcal/mol): -1731.762942678
Atomization enthalpy at 298.15 K (kcal/mol): -1741.2458586861
Atomization free energy at 298.15 K (kcal/mol): -1606.231649755