Molecule SMILES: COc1cc(ncn1)O
Rotational constants A, B, C (GHz): 4.17407, 1.16057, 0.9133
Dipole moment mu (Debye): 0.6328
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1210.3491
Zero-point vibrational energy (Hartree): 0.114679
Internal energy at 0 K (Hartree): -454.017155
Internal energy at 298.15 K (Hartree): -454.009529
Enthalpy at 298.15 K (Hartree): -454.008585
Free energy at 298.15 K (Hartree): -454.049484
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1559.219930493
Atomization energy at 298.15 K (kcal/mol): -1567.765975564
Atomization enthalpy at 298.15 K (kcal/mol): -1576.062899562
Atomization free energy at 298.15 K (kcal/mol): -1456.121456811