Molecule SMILES: Cc1cc(ncn1)O
Rotational constants A, B, C (GHz): 4.17317, 1.83212, 1.28323
Dipole moment mu (Debye): 1.1739
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 899.3134
Zero-point vibrational energy (Hartree): 0.109262
Internal energy at 0 K (Hartree): -378.800302
Internal energy at 298.15 K (Hartree): -378.793489
Enthalpy at 298.15 K (Hartree): -378.792545
Free energy at 298.15 K (Hartree): -378.831578
Heat capacity at 298.15 K (cal/mol K): 25.189
Atomization energy at 0 K (kcal/mol): -1463.666625027
Atomization energy at 298.15 K (kcal/mol): -1471.834282171
Atomization enthalpy at 298.15 K (kcal/mol): -1479.538837673
Atomization free energy at 298.15 K (kcal/mol): -1369.290526445