Molecule SMILES: COc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.97015, 2.13437, 1.70157
Dipole moment mu (Debye): 2.7579
Isotropic polarizability alpha (Bohr^3): 52.26
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 688.7394
Zero-point vibrational energy (Hartree): 0.09173
Internal energy at 0 K (Hartree): -356.679691
Internal energy at 298.15 K (Hartree): -356.673566
Enthalpy at 298.15 K (Hartree): -356.672621
Free energy at 298.15 K (Hartree): -356.709894
Heat capacity at 298.15 K (cal/mol K): 21.518
Atomization energy at 0 K (kcal/mol): -1143.226016632
Atomization energy at 298.15 K (kcal/mol): -1150.047039462
Atomization enthalpy at 298.15 K (kcal/mol): -1156.565602954
Atomization free energy at 298.15 K (kcal/mol): -1063.681093265