Molecule SMILES: COc1nc(no1)N
Rotational constants A, B, C (GHz): 7.27807, 1.38368, 1.17239
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 56.76
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 964.4223
Zero-point vibrational energy (Hartree): 0.096397
Internal energy at 0 K (Hartree): -431.917927
Internal energy at 298.15 K (Hartree): -431.910627
Enthalpy at 298.15 K (Hartree): -431.909682
Free energy at 298.15 K (Hartree): -431.949566
Heat capacity at 298.15 K (cal/mol K): 26.03
Atomization energy at 0 K (kcal/mol): -1252.197347045
Atomization energy at 298.15 K (kcal/mol): -1259.169599544
Atomization enthalpy at 298.15 K (kcal/mol): -1266.280531532
Atomization free energy at 298.15 K (kcal/mol): -1164.170384525